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Screening compounds

Armillarinin

Also known as [(2R,2aS,4aR,7aR,7bR)-3-formyl-2a,4a-dihydroxy-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl] 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate, Benzoic acid, 3-chloro-6-hydroxy-4-methoxy-2-methyl-, 3-formyl-2,2a,4a,5,6,7,7a,7b-octahydro-2a,4a-dihydroxy-6,6,7b-trimethyl-1H-cyclobut(e)inden-2-yl ester, ((2R,2aS,4aR,7aR,7bR)-3-formyl-2a,4a-dihydroxy-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta(e)inden-2-yl) 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate

CAS 127486-63-9Formula C24H29ClO7Molar mass 464.94 g/mol
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Armillarinin chemical structure, C24H29ClO7, CAS 127486-63-9
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
127486-63-9
Formula
C24H29ClO7
Molar mass
464.94 g/mol
HS code
291899
Category
Screening compounds

What is Armillarinin?

Plain description, key identifiers and synonyms

Armillarinin has been reported in Armillaria mellea.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
[(2R,2aS,4aR,7aR,7bR)-3-formyl-2a,4a-dihydroxy-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl] 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate
CAS number
127486-63-9 CAS number cross-checked
Molecular formula
C24H29ClO7
InChIKey
XOGUZUVXPLTDMB-FUVFEPFRSA-N
InChI
InChI=1S/C24H29ClO7/c1-12-18(14(27)6-15(31-5)19(12)25)20(28)32-17-9-22(4)16-8-21(2,3)11-23(16,29)7-13(10-26)24(17,22)30/h6-7,10,16-17,27,29-30H,8-9,11H2,1-5H3/t16-,17-,22-,23+,24+/m1/s1
Canonical SMILES
COc1cc(O)c(C(=O)OC2CC3(C)C4CC(C)(C)CC4(O)C=C(C=O)C23O)c(C)c1Cl
Isomeric SMILES
CC1=C(C(=CC(=C1Cl)OC)O)C(=O)O[C@@H]2C[C@]3([C@@]2(C(=C[C@]4([C@@H]3CC(C4)(C)C)O)C=O)O)C

Synonyms

  • [(2R,2aS,4aR,7aR,7bR)-3-formyl-2a,4a-dihydroxy-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl] 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate
  • Benzoic acid, 3-chloro-6-hydroxy-4-methoxy-2-methyl-, 3-formyl-2,2a,4a,5,6,7,7a,7b-octahydro-2a,4a-dihydroxy-6,6,7b-trimethyl-1H-cyclobut(e)inden-2-yl ester
  • ((2R,2aS,4aR,7aR,7bR)-3-formyl-2a,4a-dihydroxy-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta(e)inden-2-yl) 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate
  • 3-Formyl-2a,4a-dihydroxy-6,6,7b-trimethyl-2,2a,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate

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
464.94 g/molcalc.
Exact mass
464.1602 Dacalc.
LogP (octanol/water)
3.34calc.
Topological polar surface area
113.3 Ųcalc.
Hydrogen bond donors
3calc.
Hydrogen bond acceptors
7calc.
Rotatable bonds
4calc.
Heavy atoms
32calc.
Rings
4calc.
Aromatic rings
1calc.
Fraction sp3 carbons
0.58calc.
Formal charge
0calc.
Stereocentres
5calc.
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, O=C(OC1CC2C1C=CC1CCCC12)c1ccccc1

O=C(OC1CC2C1C=CC1CCCC12)c1ccccc1

4 rings, 20 atoms.

30 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.

Armillarinin suppliers

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Armillarinin 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 Armillarinin is traded under.

HS 2918.99Indicative HS code

Carboxylic acids, with additional oxygen function (not alcohol, phenol, aldehyde or ketone)…

World exports in 2024
$1.46B
−1.1% vs 2023, imports $1.54B
2019 to 2024
Top exporters
  1. China40.0%
  2. India * partner reported26.6%
  3. Germany8.0%
Top importers
  1. United States25.6%
  2. Brazil6.7%
  3. Argentina5.9%

* Partner reported figures, a lower bound.

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

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

Frequently asked questions

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

What is Armillarinin?

Armillarinin has been reported in Armillaria mellea.

What is the CAS number of Armillarinin?

The CAS registry number of Armillarinin is 127486-63-9.

What is the molecular formula and weight of Armillarinin?

The molecular formula of Armillarinin is C24H29ClO7 and its molar mass is 464.94 g/mol.

What is Armillarinin used for?

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

Is Armillarinin hazardous?

No GHS hazard classification for Armillarinin 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 Armillarinin?

Armillarinin is usually classified under HS code 291899 (Carboxylic acids with additional oxygen function and their anhydrides, halides…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Armillarinin?

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

What is the price of Armillarinin?

Suppliers quote Armillarinin 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 Armillarinin

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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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