9alpha-Hydroxycinnamolide

HCID 183258

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Basic information

CAS: 111319-85-8
Standard SMILES: CC1(C)CCC[C@@]2(C)[C@H]1CC=C1C(=O)OC[C@@]12O
InChIKey: OWEYHFSUROKINF-TUKIKUTGSA-N
Molecular formula: C15H22O3
Average molar mass: 250.33 g/mol
Monoisotopic mass: 250.15689456

Overview

9alpha-Hydroxycinnamolide has been reported in Canella winterana and Warburgia ugandensis with data available.

Names & identifiers

Preferred name: 9alpha-Hydroxycinnamolide
IUPAC: (5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one

Names & synonyms

9alpha-hydroxycinnamolide111319-85-8(5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one(5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo(e)(2)benzofuran-3-oneRefChem:108221DTXSID809121129b-Hydroxy-6,6,9a-trimethyl-5,5a,6,7,8,9,9a,9b-octahydronaphtho[1,2-c]furan-3(1H)-one(5aS,9aS,9bS)-9b-Hydroxy-6,6,9a-trimethyl-5,5a,6,7,8,9,9a,9b-octahydronaphtho[1,2-c]furan-3(1H)-one

Database identifiers

CAS: 111319-85-8
PubChem CID: 183258
DTXSID: DTXSID80912112

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 18
Formal charge: 0
Complexity: 437

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