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Screening compounds

Xanthochymol

Also known as 3-(3,4-Dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-1,7-bis(3-methylbut-2-en-1-yl)-5-[5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]bicyclo[3.3.1]non-3-ene-2,9-dione

CAS 52617-32-0Formula C38H50O6Molar mass 602.81 g/mol
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Xanthochymol chemical structure, C38H50O6, CAS 52617-32-0
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
52617-32-0
Formula
C38H50O6
Molar mass
602.81 g/mol
HS code
291450
Category
Screening compounds

What is Xanthochymol?

Plain description, key identifiers and synonyms

Xanthochymol is a chemical substance with the molecular formula C38H50O6 and a molar mass of 602.81 g/mol. Its CAS registry number is 52617-32-0. The IUPAC name is (3Z)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(5-methyl-2-prop-1-en-2-ylhex-5-enyl)bicyclo[3.3.1]nonane-2,4,9-trione.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(3Z)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(5-methyl-2-prop-1-en-2-ylhex-5-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CAS number
52617-32-0 CAS number cross-checked
Molecular formula
C38H50O6
InChIKey
TZZQZCIACNYHBG-MVJHLKBCSA-N
InChI
InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h12,14,16-17,19,27-28,39-41H,1,7,11,13,15,18,20-21H2,2-6,8-10H3/b32-31-
Canonical SMILES
C=C(C)CCC(CC12CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(=C(O)c3ccc(O)c(O)c3)C1=O)C2=O)C(=C)C
Isomeric SMILES
CC(=CCC1CC2(C(=O)/C(=C(\C3=CC(=C(C=C3)O)O)/O)/C(=O)C(C2=O)(C1(C)C)CC=C(C)C)CC(CCC(=C)C)C(=C)C)C

Synonyms

  • 3-(3,4-Dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-1,7-bis(3-methylbut-2-en-1-yl)-5-[5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]bicyclo[3.3.1]non-3-ene-2,9-dione

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
602.81 g/molcalc.
Exact mass
602.3607 Dacalc.
LogP (octanol/water)
8.76calc.
Topological polar surface area
111.9 Ųcalc.
Hydrogen bond donors
3calc.
Hydrogen bond acceptors
6calc.
Rotatable bonds
11calc.
Heavy atoms
44calc.
Rings
3calc.
Aromatic rings
1calc.
Fraction sp3 carbons
0.5calc.
Formal charge
0calc.
Stereocentres
4calc.
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=C1C(=Cc2ccccc2)C(=O)C2CCCC1C2=O

O=C1C(=Cc2ccccc2)C(=O)C2CCCC1C2=O

3 rings, 19 atoms.

22 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.

Xanthochymol suppliers

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Xanthochymol 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 Xanthochymol is traded under.

HS 2914.50Indicative HS code

Ketone-phenols and ketones with other oxygen function

World exports in 2024
$438M
+10.9% vs 2023, imports $420M
2019 to 2024
Top exporters
  1. China50.5%
  2. India * partner reported11.6%
  3. United States11.3%
Top importers
  1. United States20.8%
  2. Germany10.0%
  3. Netherlands8.6%

* Partner reported figures, a lower bound.

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

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

Frequently asked questions

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

What is Xanthochymol?

Xanthochymol is a chemical substance with the molecular formula C38H50O6 and a molar mass of 602.81 g/mol. Its CAS registry number is 52617-32-0.

What is the CAS number of Xanthochymol?

The CAS registry number of Xanthochymol is 52617-32-0.

What is the molecular formula and weight of Xanthochymol?

The molecular formula of Xanthochymol is C38H50O6 and its molar mass is 602.81 g/mol.

What is Xanthochymol used for?

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

Is Xanthochymol hazardous?

No GHS hazard classification for Xanthochymol 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 Xanthochymol?

Xanthochymol is usually classified under HS code 291450 (Ketone-phenols and ketones with other oxygen function). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Xanthochymol?

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

What is the price of Xanthochymol?

Suppliers quote Xanthochymol 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 Xanthochymol

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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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