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Screening compounds

Hypercalin B

Also known as 2-benzoyl-3,5-dihydroxy-4-[[(1R,2S,5S)-2-hydroxy-5-isopropenyl-2-methyl-cyclopentyl]methyl]-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one

CAS 125583-45-1Formula C33H42O5Molar mass 518.69 g/mol
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Hypercalin B chemical structure, C33H42O5, CAS 125583-45-1
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
125583-45-1
Formula
C33H42O5
Molar mass
518.69 g/mol
HS code
291440
Category
Screening compounds

What is Hypercalin B?

Plain description, key identifiers and synonyms

Hypercalin B is a monoterpenoid.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(6E)-5-hydroxy-4-[[(1R,2S,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-6-[hydroxy(phenyl)methylidene]-2,2-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
CAS number
125583-45-1 CAS number cross-checked
Molecular formula
C33H42O5
InChIKey
XMVYTWVWYJLUHK-LHHMKPCHSA-N
InChI
InChI=1S/C33H42O5/c1-20(2)13-17-33(18-14-21(3)4)30(36)25(19-26-24(22(5)6)15-16-32(26,7)38)29(35)27(31(33)37)28(34)23-11-9-8-10-12-23/h8-14,24,26,34-35,38H,5,15-19H2,1-4,6-7H3/b28-27+/t24-,26-,32+/m1/s1
Canonical SMILES
C=C(C)C1CCC(C)(O)C1CC1=C(O)C(=C(O)c2ccccc2)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O
Isomeric SMILES
CC(=CCC1(C(=O)C(=C(/C(=C(/C2=CC=CC=C2)\O)/C1=O)O)C[C@@H]3[C@H](CC[C@]3(C)O)C(=C)C)CC=C(C)C)C

Synonyms

  • 2-benzoyl-3,5-dihydroxy-4-[[(1R,2S,5S)-2-hydroxy-5-isopropenyl-2-methyl-cyclopentyl]methyl]-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one

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
518.69 g/molcalc.
Exact mass
518.3032 Dacalc.
LogP (octanol/water)
7.36calc.
Topological polar surface area
94.83 Ųcalc.
Hydrogen bond donors
3calc.
Hydrogen bond acceptors
5calc.
Rotatable bonds
8calc.
Heavy atoms
38calc.
Rings
3calc.
Aromatic rings
1calc.
Fraction sp3 carbons
0.46calc.
Formal charge
0calc.
Stereocentres
3calc.
Lipinski rule of five
Fails (2 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, O=C1CC(=O)C(CC2CCCC2)=CC1=Cc1ccccc1

O=C1CC(=O)C(CC2CCCC2)=CC1=Cc1ccccc1

3 rings, 21 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.

Hypercalin B suppliers

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Hypercalin B price

Indicative price range per kg from live supplier offers

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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 Hypercalin B is traded under.

HS 2914.40Indicative HS code

Ketone-alcohols and ketone-aldehydes

World exports in 2024
$199M
+2.5% vs 2023, imports $247M
2019 to 2024
Top exporters
  1. China29.5%
  2. Germany14.4%
  3. Netherlands12.7%
Top importers
  1. United States37.2%
  2. Netherlands8.5%
  3. Germany6.4%
Reported customs values in USD, not prices.Full trade data

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

Frequently asked questions

Quick answers about Hypercalin B, based on the data on this page

What is Hypercalin B?

Hypercalin B is a monoterpenoid.

What is the CAS number of Hypercalin B?

The CAS registry number of Hypercalin B is 125583-45-1.

What is the molecular formula and weight of Hypercalin B?

The molecular formula of Hypercalin B is C33H42O5 and its molar mass is 518.69 g/mol.

What is Hypercalin B used for?

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

Is Hypercalin B hazardous?

No GHS hazard classification for Hypercalin B 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 Hypercalin B?

Hypercalin B is usually classified under HS code 291440 (Ketone-alcohols and ketone-aldehydes). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Hypercalin B?

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

What is the price of Hypercalin B?

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

Guides for buyers

Practical guides that help when you source, ship or handle Hypercalin B

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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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