7alpha-Acetoxyroyleanone
Basic information
- CAS
6812-88-0- Standard SMILES
CC(=O)OC1CC2C(C)(C)CCCC2(C)C2=C1C(O)=C(C(C)C)C(=O)C2=O- InChIKey
MNEJUZVNGNCLJU-UHFFFAOYSA-N- Molecular formula
- C22H30O5
- Average molar mass
- 374.5 g/mol
- Monoisotopic mass
- 374.20932405
Overview
7alpha-Acetoxyroyleanone has been reported in Salvia amplexicaulis, Salvia absconditiflora, and other organisms with data available.
Names & identifiers
- Preferred name
- 7alpha-Acetoxyroyleanone
- IUPAC
- (8-hydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl) acetate
Names & synonyms
7alpha-AcetoxyroyleanoneNSC 6255576812-88-012-Hydroxy-11,14-dioxoabieta-8,12-dien-7-yl acetateNSC6255577.alpha.-AcetoxyroyleanonePodocarpa-8,12-diene-11,14-dione, 7,12-dihydroxy-13-isopropyl-, 7-acetate(6-hydroxy-7-isopropyl-1,1,4a-trimethyl-5,8-dioxo-2,3,4,9,10,10a-hexahydrophenanthren-9-yl) acetate
Database identifiers
- CAS
6812-88-0- PubChem CID
- 494501
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 80.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 783
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Related reactions
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Compound notes
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