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Screening compounds

Marrubenol

Also known as (1R,3R,4R,4aS,8S,8aS)-4-(2-(furan-3-yl)ethyl)-8-(hydroxymethyl)-3,4a,8-trimethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalene-1,4-diol, (1R,3R,4R,4aS,8S,8aS)-4-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-3,4a,8-trimethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalene-1,4-diol, (1R,2R,5S,8aS)-1-[2-(Furan-3-yl)ethyl]-5-(hydroxymethyl)-2,5,8a-trimethyldecahydronaphthalene-1,4-diol

CAS 560-58-7Formula C20H32O4Molar mass 336.47 g/mol
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Marrubenol chemical structure, C20H32O4, CAS 560-58-7
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
560-58-7
Formula
C20H32O4
Molar mass
336.47 g/mol
HS code
293219
Category
Screening compounds

What is Marrubenol?

Plain description, key identifiers and synonyms

Marrubenol has been reported in Marrubium vulgare.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(1R,3R,4R,4aS,8S,8aS)-4-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-3,4a,8-trimethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalene-1,4-diol
CAS number
560-58-7
Molecular formula
C20H32O4
InChIKey
NZMHIKFTAXRIDL-FQFOHHTNSA-N
InChI
InChI=1S/C20H32O4/c1-14-11-16(22)17-18(2,13-21)7-4-8-19(17,3)20(14,23)9-5-15-6-10-24-12-15/h6,10,12,14,16-17,21-23H,4-5,7-9,11,13H2,1-3H3/t14-,16-,17+,18-,19+,20-/m1/s1
Canonical SMILES
CC1CC(O)C2C(C)(CO)CCCC2(C)C1(O)CCc1ccoc1
Isomeric SMILES
C[C@@H]1C[C@H]([C@H]2[C@@](CCC[C@@]2([C@]1(CCC3=COC=C3)O)C)(C)CO)O

Synonyms

  • (1R,3R,4R,4aS,8S,8aS)-4-(2-(furan-3-yl)ethyl)-8-(hydroxymethyl)-3,4a,8-trimethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalene-1,4-diol
  • (1R,3R,4R,4aS,8S,8aS)-4-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-3,4a,8-trimethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalene-1,4-diol
  • (1R,2R,5S,8aS)-1-[2-(Furan-3-yl)ethyl]-5-(hydroxymethyl)-2,5,8a-trimethyldecahydronaphthalene-1,4-diol

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
336.47 g/molcalc.
Exact mass
336.2301 Dacalc.
LogP (octanol/water)
3.15calc.
Topological polar surface area
73.83 Ųcalc.
Hydrogen bond donors
3calc.
Hydrogen bond acceptors
4calc.
Rotatable bonds
4calc.
Heavy atoms
24calc.
Rings
3calc.
Aromatic rings
1calc.
Fraction sp3 carbons
0.8calc.
Formal charge
0calc.
Stereocentres
6calc.
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, c1cc(CCC2CCCC3CCCCC32)co1

c1cc(CCC2CCCC3CCCCC32)co1

3 rings, 17 atoms.

4 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.

Marrubenol suppliers

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Marrubenol 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 Marrubenol is traded under.

HS 2932.19Indicative HS code

Compounds containing an unfused furan ring (whether or not hydrogenated) in the…

World exports in 2024
$2.62B
−6.4% vs 2023, imports $2.56B
2019 to 2024
Top exporters
  1. Germany57.9%
  2. Italy11.5%
  3. China10.4%
Top importers
  1. Greece40.4%
  2. Japan16.3%
  3. Germany12.8%
Reported customs values in USD, not prices.Full trade data

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

Frequently asked questions

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

What is Marrubenol?

Marrubenol has been reported in Marrubium vulgare.

What is the CAS number of Marrubenol?

The CAS registry number of Marrubenol is 560-58-7.

What is the molecular formula and weight of Marrubenol?

The molecular formula of Marrubenol is C20H32O4 and its molar mass is 336.47 g/mol.

What is Marrubenol used for?

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

Is Marrubenol hazardous?

No GHS hazard classification for Marrubenol 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 Marrubenol?

Marrubenol is usually classified under HS code 293219 (Compounds containing an unfused furan ring (whether or not hydrogenated) in the…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Marrubenol?

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

What is the price of Marrubenol?

Suppliers quote Marrubenol 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 Marrubenol

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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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