Isoabienol

HCID 11220007

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Basic information

CAS: 10207-79-1
Standard SMILES: C=CC(=C)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O
InChIKey: JTWQQJDENGGSBJ-KVPLUYHFSA-N
Molecular formula: C20H34O
Average molar mass: 290.5 g/mol
Monoisotopic mass: 290.2609657

Overview

Isoabienol has been reported in Pinus sylvestris, Smallanthus fruticosus, and other organisms with data available.

Names & identifiers

Preferred name: Isoabienol
IUPAC: (1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-(3-methylidenepent-4-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol

Names & synonyms

ISOABIENOL10207-79-1DTXSID201318543(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-(3-methylidenepent-4-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-olRefChem:148971DTXCID101748351CHEMBL2228954SCHEMBL20640862AKOS030501903(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-(3-methylenepent-4-en-1-yl)decahydronaphthalen-2-ol(1R,2R,4aS,8aS)-2,5,5,8a-Tetramethyl-1-(3-methylidenepent-4-en-1-yl)decahydronaphthalen-2-ol

Database identifiers

CAS: 10207-79-1
PubChem CID: 11220007
DTXSID: DTXSID201318543
ChEMBL: CHEMBL2228954
Nikkaji: J15.671J

Properties

Computed structural properties

XLogP: 6.5
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 4
Heavy atoms: 21
Formal charge: 0
Complexity: 422

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