(4aS,10aS)-2,3,4,4a,10,10a-Hexahydro-7-hydroxy-1,1,4a-trimethyl-8-(1-methylethyl)-9(1H)-phenanthrenone
Basic information
- CAS
13476-32-9- Standard SMILES
CC(C)c1c(O)ccc2c1C(=O)C[C@H]1C(C)(C)CCC[C@]21C- InChIKey
AYKJSPZJUSBRBO-OXJNMPFZSA-N- Molecular formula
- C20H28O2
- Average molar mass
- 300.4 g/mol
- Monoisotopic mass
- 300.20893013
Overview
(4aS,10aS)-7-hydroxy-8-isopropyl-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one has been reported in Thujopsis dolabrata, Juniperus formosana, and other organisms with data available.
Names & identifiers
- Preferred name
- (4aS,10aS)-2,3,4,4a,10,10a-Hexahydro-7-hydroxy-1,1,4a-trimethyl-8-(1-methylethyl)-9(1H)-phenanthrenone
- IUPAC
- (4aS,10aS)-7-hydroxy-1,1,4a-trimethyl-8-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
- English name
- 9(1H)-Phenanthrenone, 2,3,4,4a,10,10a-hexahydro-7-hydroxy-1,1,4a-trimethyl-8-(1-methylethyl)-, (4aS,10aS)-
- Molecular formula
- C20H28O2
- Molecular weight
- 300.44
Names & synonyms
DTXSID90111269313476-32-9(4aS,10aS)-2,3,4,4a,10,10a-Hexahydro-7-hydroxy-1,1,4a-trimethyl-8-(1-methylethyl)-9(1H)-phenanthrenoneRefChem:403161DTXCID5015442967-OxototarolAYKJSPZJUSBRBO-OXJNMPFZSA-N(4aS,10aS)-7-hydroxy-8-isopropyl-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one13-Hydroxytotara-8,11,13-trien-7-one13-Hydroxy-14-(propan-2-yl)podocarpa-8,11,13-trien-7-one9(1H)-Phenanthrenone, 2,3,4,4a,10,10a-hexahydro-7-hydroxy-1,1,4a-trimethyl-8-(1-methylethyl)-, (4aS,10aS)-
Database identifiers
- CAS
13476-32-9- PubChem CID
- 484444
- DTXSID
DTXSID901112693- Nikkaji
- J1.357.444H
Properties
Computed structural properties
- XLogP
- 5.6
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 453
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory Information
9(1H)-Phenanthrenone, 2,3,4,4a,10,10a-hexahydro-7-hydroxy-1,1,4a-trimethyl-8-(1-methylethyl)-, (4aS,10aS)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
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Compound notes
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