RefChem:381646 (CAS 5875-68-3): price, suppliers and safety

What is RefChem:381646?

Plain description, key identifiers and synonyms

RefChem:381646 is a chemical substance with the molecular formula C27H29NO6 and a molar mass of 463.53 g/mol. Its CAS registry number is 5875-68-3. The IUPAC name is oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-(4-oxochromen-3-yl)-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name: oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-(4-oxochromen-3-yl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CAS number: 5875-68-3 CAS number cross-checked
Molecular formula: C₂₇H₂₉NO₆
InChIKey: OJSNTWZVPSPGIE-UHFFFAOYSA-N
InChI: InChI=1S/C27H29NO6/c1-15-22(26(31)34-13-16-7-6-10-32-16)23(24-19(28-15)11-27(2,3)12-20(24)29)18-14-33-21-9-5-4-8-17(21)25(18)30/h4-5,8-9,14,16,23,28H,6-7,10-13H2,1-3H3
SMILES (canonical and isomeric): CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)C3=COC4=CC=CC=C4C3=O)C(=O)OCC5CCCO5

Synonyms

tetrahydro-2-furanylmethyl 2,7,7-trimethyl-5-oxo-4-(4-oxo-4H-chromen-3-yl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
tetrahydrofuran-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-(4-oxo-4H-chromen-3-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-(4-oxochromen-3-yl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
(Oxolan-2-yl)methyl 2,7,7-trimethyl-5-oxo-4-(4-oxo-4H-1-benzopyran-3-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-(4-oxochromen-3-yl)-1,4,6,7,8-pentah ydroquinoline-3-carboxylate

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight	463.53 g/molcalc.
Exact mass	463.1995 Dacalc.
LogP (octanol/water)	4.12calc.
Topological polar surface area	94.84 Å²calc.
Hydrogen bond donors	1calc.
Hydrogen bond acceptors	7calc.
Rotatable bonds	4calc.
Heavy atoms	34calc.
Rings	5calc.
Aromatic rings	2calc.
Fraction sp3 carbons	0.44calc.
Formal charge	0calc.
Stereocentres	2calc.
Lipinski rule of five	Passes (0 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

O=C1CCCC2=C1C(c1coc3ccccc3c1=O)C(C(=O)OCC1CCCO1)=CN2

5 rings, 31 atoms.

3 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

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Uses and applications

What the substance is used for, by industry and function

Industries and functions

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code RefChem:381646 is traded under.

HS 2934.99Indicative HS code

Nucleic acids and their salts, other heterocyclic compounds, not elsewhere classified in heading 2934

World exports in 2024

$26.7B

+15.0% vs 2023, imports $26.3B

2019 to 2024

Top exporters

Ireland26.3%
China15.7%
Singapore10.3%

Top importers

Reported customs values in USD, not prices.Full trade data

The HS code shown for RefChem:381646 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Parent and salt forms, stereoisomers, similar structures and isomers

Similar structures

Nearest neighbours by Morgan fingerprint Tanimoto similarity

Tetrahydrofuran-2-ylmethyl 2,7,7-trimethyl-4-(6-methyl-4-oxo-4H-chromen-3-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate chemical structure, C28H31NO6, CAS 347351-63-7

Tetrahydrofuran-2-ylmethyl 2-methyl-5-oxo-4-(4-oxo-4H-chromen-3-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate chemical structure, C25H25NO6, CAS 312598-78-0

Ethyl 2,7,7-trimethyl-5-oxo-4-(4-oxo-4H-chromen-3-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate chemical structure, C24H25NO5, CAS 312597-57-2

Tetrahydrofuran-2-ylmethyl 4-(2-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate chemical structure, C24H28FNO4, CAS 420098-84-6

Oxolan-2-ylmethyl 4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate chemical structure, C25H31NO5, CAS 330848-33-4

Isopropyl 2,7,7-trimethyl-5-oxo-4-(4-oxo-4H-chromen-3-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate chemical structure, C25H27NO5, CAS 330958-22-0

RefChem:381461 chemical structure, C26H33NO5, CAS 5708-82-7

69% similar

RefChem:3814615708-82-7C₂₆H₃₃NO₅

2-(Propan-2-yloxy)ethyl 2,7,7-trimethyl-5-oxo-4-(4-oxo-4H-chromen-3-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate chemical structure, C27H31NO6, CAS 312622-81-4

4-Methoxybenzyl 2,7,7-trimethyl-5-oxo-4-(4-oxo-4H-chromen-3-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate chemical structure, C30H29NO6, CAS 312598-80-4

Tetrahydrofuran-2-ylmethyl 2-methyl-4-(6-methyl-4-oxo-4H-chromen-3-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate chemical structure, C26H27NO6, CAS 312599-20-5

Same formula isomers

Different compounds that share this molecular formula

All isomers

2-Methoxyethyl 4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate chemical structure, C27H29NO6, CAS 599150-20-6

2-Methoxyethyl 4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate599150-20-6C₂₇H₂₉NO₆5 suppliers

6,7-Dimethoxy-2-(2-methoxybenzoyl)-1-[(2-methoxyphenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline chemical structure, C27H29NO6, CAS 486451-11-0

6,7-Dimethoxy-2-(2-methoxybenzoyl)-1-[(2-methoxyphenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline486451-11-0C₂₇H₂₉NO₆

6,7-Dimethoxy-2-(4-methoxybenzoyl)-1-[(4-methoxyphenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline chemical structure, C27H29NO6, CAS 486427-16-1

6,7-Dimethoxy-2-(4-methoxybenzoyl)-1-[(4-methoxyphenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline486427-16-1C₂₇H₂₉NO₆

(6,7-Dimethoxy-1-((4-methoxyphenoxy)methyl)-3,4-dihydroisoquinolin-2(1H)-yl)(3-methoxyphenyl)methanone chemical structure, C27H29NO6, CAS 486427-24-1

(6,7-Dimethoxy-1-((4-methoxyphenoxy)methyl)-3,4-dihydroisoquinolin-2(1H)-yl)(3-methoxyphenyl)methanone486427-24-1C₂₇H₂₉NO₆

N-[2-(3,4-Dimethoxyphenyl)ethyl]-3-(2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)propanamide chemical structure, C27H29NO6, CAS 858758-19-7

N-[2-(3,4-Dimethoxyphenyl)ethyl]-3-(2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)propanamide858758-19-7C₂₇H₂₉NO₆

N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-(2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl)acetamide chemical structure, C27H29NO6, CAS 853901-59-4

N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-(2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl)acetamide853901-59-4C₂₇H₂₉NO₆

RefChem:381299 chemical structure, C27H29NO6, CAS 5727-14-0

RefChem:3812995727-14-0C₂₇H₂₉NO₆

2-Demethylspeciosine chemical structure, C27H29NO6, CAS 111509-13-8

2-Demethylspeciosine111509-13-8C₂₇H₂₉NO₆

Specioritchine chemical structure, C27H29NO6, CAS 111509-12-7

Specioritchine111509-12-7C₂₇H₂₉NO₆

4-Methoxybenzyl 4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate chemical structure, C27H29NO6, CAS 329072-26-6

4-Methoxybenzyl 4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate329072-26-6C₂₇H₂₉NO₆

Ethyl 4-(4-hydroxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate chemical structure, C27H29NO6, CAS 330646-25-8

Ethyl 4-(4-hydroxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate330646-25-8C₂₇H₂₉NO₆

4-Methoxybenzyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate chemical structure, C27H29NO6, CAS 330675-02-0

4-Methoxybenzyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate330675-02-0C₂₇H₂₉NO₆

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RefChem:381646

Key facts

What is RefChem:381646?

Identifiers

Synonyms

Physical and chemical properties

Physical and chemical properties

Computed descriptors

Murcko scaffold

Safety and hazards

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Global trade

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Key facts

What is RefChem:381646?

Identifiers

Synonyms

Physical and chemical properties

Physical and chemical properties

Computed descriptors

Murcko scaffold

Safety and hazards

RefChem:381646 suppliers

RefChem:381646 price

Uses and applications

Industries and functions

Regulatory status

HS code and trade data

Global trade

Related chemicals

Similar structures

Same formula isomers

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