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Screening compounds

Orb1992199

Also known as (E)-4-[[(3S,3aR,4E,7aS)-5-hydroxy-4-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-3,6,7a-trimethyl-2,7-dioxo-3aH-1-benzofuran-3-yl]amino]-4-oxobut-2-enoic acid

CAS 664987-12-6Formula C21H23NO8Molar mass 417.41 g/mol
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Orb1992199 chemical structure, C21H23NO8, CAS 664987-12-6
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
664987-12-6
Formula
C21H23NO8
Molar mass
417.41 g/mol
HS code
293220
Category
Screening compounds

What is Orb1992199?

Plain description, key identifiers and synonyms

Orb1992199 is a chemical substance with the molecular formula C21H23NO8 and a molar mass of 417.41 g/mol. Its CAS registry number is 664987-12-6. The IUPAC name is (E)-4-[[(3S,3aR,4E,7aS)-5-hydroxy-4-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-3,6,7a-trimethyl-2,7-dioxo-3aH-1-benzofuran-3-yl]amino]-4-oxobut-2-enoic acid.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(E)-4-[[(3S,3aR,4E,7aS)-5-hydroxy-4-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-3,6,7a-trimethyl-2,7-dioxo-3aH-1-benzofuran-3-yl]amino]-4-oxobut-2-enoic acid
CAS number
664987-12-6
Molecular formula
C21H23NO8
InChIKey
JACNBJFTXZEQNC-YXFPCCPDSA-N
InChI
InChI=1S/C21H23NO8/c1-5-6-7-8-12(23)15-16(27)11(2)18(28)21(4)17(15)20(3,19(29)30-21)22-13(24)9-10-14(25)26/h5-10,17,23,27H,1-4H3,(H,22,24)(H,25,26)/b6-5+,8-7+,10-9+,15-12-/t17-,20+,21+/m1/s1
Canonical SMILES
CC=CC=CC(O)=C1C(O)=C(C)C(=O)C2(C)OC(=O)C(C)(NC(=O)C=CC(=O)O)C12
Isomeric SMILES
C/C=C/C=C/C(=C\1/[C@H]2[C@@](C(=O)C(=C1O)C)(OC(=O)[C@@]2(C)NC(=O)/C=C/C(=O)O)C)/O

Synonyms

  • (E)-4-[[(3S,3aR,4E,7aS)-5-hydroxy-4-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-3,6,7a-trimethyl-2,7-dioxo-3aH-1-benzofuran-3-yl]amino]-4-oxobut-2-enoic acid

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
417.41 g/molcalc.
Exact mass
417.1424 Dacalc.
LogP (octanol/water)
1.79calc.
Topological polar surface area
150.2 Ųcalc.
Hydrogen bond donors
4calc.
Hydrogen bond acceptors
7calc.
Rotatable bonds
5calc.
Heavy atoms
30calc.
Rings
2calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.33calc.
Formal charge
0calc.
Stereocentres
3calc.
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

Murcko scaffold of this chemical, C=C1C=CC(=O)C2OC(=O)CC12

C=C1C=CC(=O)C2OC(=O)CC12

2 rings, 12 atoms.

No other chemical in our database has 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.

Orb1992199 suppliers

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Orb1992199 price

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Uses and applications

What the substance is used for, by industry and function

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 Orb1992199 is traded under.

HS 2932.20Indicative HS code

Lactones

World exports in 2024
$1.97B
−4.7% vs 2023, imports $2.07B
2019 to 2024
Top exporters
  1. China56.3%
  2. India * partner reported7.4%
  3. Germany7.3%
Top importers
  1. United States14.2%
  2. India * partner reported13.5%
  3. Brazil8.5%

* Partner reported figures, a lower bound.

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

The HS code shown for Orb1992199 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Orb1992199, based on the data on this page

What is Orb1992199?

Orb1992199 is a chemical substance with the molecular formula C21H23NO8 and a molar mass of 417.41 g/mol. Its CAS registry number is 664987-12-6. The IUPAC name is (E)-4-[[(3S,3aR,4E,7aS)-5-hydroxy-4-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-3,6,7a-trimethyl-2,7-dioxo-3aH-1-benzofuran-3-yl]amino]-4-oxobut-2-enoic acid.

What is the CAS number of Orb1992199?

The CAS registry number of Orb1992199 is 664987-12-6.

What is the molecular formula and weight of Orb1992199?

The molecular formula of Orb1992199 is C21H23NO8 and its molar mass is 417.41 g/mol.

What is Orb1992199 used for?

Known uses and roles of Orb1992199 include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Orb1992199 hazardous?

No GHS hazard classification for Orb1992199 is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Orb1992199?

Orb1992199 is usually classified under HS code 293220 (Lactones). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Orb1992199?

Post a free request on CompoundList and suppliers of Orb1992199 will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Orb1992199?

Suppliers quote Orb1992199 on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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