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Aliphatic and alicyclic building blocks

Phaseolinone

Also known as (1aS,6R,7R,7aR,7bR)-6-hydroxy-1a-[(2R)-2-(hydroxymethyl)oxiran-2-yl]-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one, Naphth(1,2-b)oxiren-2(1aH)-one, 4,5,6,7,7a,7b-hexahydro-6-hydroxy-1a-((2R)-2-(hydroxymethyl)oxiranyl)-7,7a-dimethyl-, (1aS,6R,7R,7aR,7bR)-, (1aS,6R,7R,7aR,7bR)-6-hydroxy-1a-((2R)-2-(hydroxymethyl)oxiran-2-yl)-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho(1,2-b)oxiren-2-one

CAS 85431-61-4Formula C15H20O5Molar mass 280.32 g/mol
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Phaseolinone chemical structure, C15H20O5, CAS 85431-61-4
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
85431-61-4
Formula
C15H20O5
Molar mass
280.32 g/mol
HS code
291440
Category
Aliphatic and alicyclic building blocks

What is Phaseolinone?

Plain description, key identifiers and synonyms

(+)-Phaseolinone has been reported in Xylaria.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(1aS,6R,7R,7aR,7bR)-6-hydroxy-1a-[(2R)-2-(hydroxymethyl)oxiran-2-yl]-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one
CAS number
85431-61-4 CAS number cross-checked
Molecular formula
C15H20O5
UNII
OI28985TOJ
InChIKey
DDKJQSAECJSUNP-OCZRQZLOSA-N
InChI
InChI=1S/C15H20O5/c1-8-10(17)4-3-9-5-11(18)15(14(6-16)7-19-14)12(20-15)13(8,9)2/h5,8,10,12,16-17H,3-4,6-7H2,1-2H3/t8-,10+,12+,13+,14+,15-/m0/s1
Canonical SMILES
CC1C(O)CCC2=CC(=O)C3(C4(CO)CO4)OC3C21C
Isomeric SMILES
C[C@H]1[C@@H](CCC2=CC(=O)[C@]3([C@@H]([C@]12C)O3)[C@]4(CO4)CO)O

Synonyms

  • (1aS,6R,7R,7aR,7bR)-6-hydroxy-1a-[(2R)-2-(hydroxymethyl)oxiran-2-yl]-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one
  • Naphth(1,2-b)oxiren-2(1aH)-one, 4,5,6,7,7a,7b-hexahydro-6-hydroxy-1a-((2R)-2-(hydroxymethyl)oxiranyl)-7,7a-dimethyl-, (1aS,6R,7R,7aR,7bR)-
  • (1aS,6R,7R,7aR,7bR)-6-hydroxy-1a-((2R)-2-(hydroxymethyl)oxiran-2-yl)-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho(1,2-b)oxiren-2-one
  • (+)-Phaseolinone
  • Phaseolinone, (+)-
  • (1As,6R,7R,7ar,7br)-4,5,6,7,7a,7b-hexahydro-6-hydroxy-1a-((2R)-2-(hydroxymethyl)oxiranyl)-7,7a-dimethylnaphth(1,2-b)oxiren-2(1ah)-one
  • (1as,6r,7r,7ar,7br)-6-hydroxy-1a-[(2r)-2-(hydroxymethyl)oxiran-2-yl]-7,7a-dimethyl-4,5,6,7,7a,7b-hexahydronaphtho[1,2-b]oxiren-2(1ah)-one
  • 6-Hydroxy-1a-[2-(hydroxymethyl)oxiran-2-yl]-7,7a-dimethyl-4,5,6,7,7a,7b-hexahydronaphtho[1,2-b]oxiren-2(1aH)-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
280.32 g/molcalc.
Exact mass
280.1311 Dacalc.
LogP (octanol/water)
0.19calc.
Topological polar surface area
82.59 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
5calc.
Rotatable bonds
2calc.
Heavy atoms
20calc.
Rings
4calc.
Aromatic rings
0calc.
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, O=C1C=C2CCCCC2C2OC12C1CO1

O=C1C=C2CCCCC2C2OC12C1CO1

4 rings, 15 atoms.

2 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.

Phaseolinone suppliers

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Phaseolinone 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 Phaseolinone 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 Phaseolinone is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

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

What is Phaseolinone?

(+)-Phaseolinone has been reported in Xylaria.

What is the CAS number of Phaseolinone?

The CAS registry number of Phaseolinone is 85431-61-4.

What is the molecular formula and weight of Phaseolinone?

The molecular formula of Phaseolinone is C15H20O5 and its molar mass is 280.32 g/mol.

What is Phaseolinone used for?

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

Is Phaseolinone hazardous?

No GHS hazard classification for Phaseolinone 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 Phaseolinone?

Phaseolinone 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 Phaseolinone?

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

What is the price of Phaseolinone?

Suppliers quote Phaseolinone 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 Phaseolinone

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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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