Koumbalone A
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Basic information
- CAS
155969-80-5- Standard SMILES
C/C1=C/C(=O)C(O)/C(C)=C\CC(=O)/C(C)=C\[C@@H]2C(CC1)C2(C)C- InChIKey
YHGZVLAKJHCQTC-DCRAQFQLSA-N- Molecular formula
- C20H28O3
- Average molar mass
- 316.4 g/mol
- Monoisotopic mass
- 316.20384475
Overview
Koumbalone A has been reported in Maprounea africana with data available.
Names & identifiers
- Preferred name
- Koumbalone A
- IUPAC
- (1R,2Z,6Z,10Z)-8-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione
- English name
- koumbalone B
- Molecular formula
- C20H28O3
- Molecular weight
- 316.44
Names & synonyms
Koumbalone A155969-80-5Bicyclo(12.1.0)pentadeca-2,6,10-triene-4,9-dione, 8-hydroxy-3,7,11,15,15-pentamethyl-, (1R*,2E,6E,8S*,10Z,15S*)-(+)-RefChem:924224(1S,2E,6E,8R,10Z,14R)-8-hydroxy-3,7,11,15,15-pentamethylbicyclo(12.1.0)pentadeca-2,6,10-triene-4,9-dione156041-05-3(1R,2Z,6Z,10Z)-8-HYDROXY-3,7,11,15,15-PENTAMETHYLBICYCLO[12.1.0]PENTADECA-2,6,10-TRIENE-4,9-DIONEBicyclo(12.1.0)pentadeca-2,6,10-triene-4,9-dione, 8-hydroxy-3,7,11,15,15-pentamethyl-, (1R*,2E,6E,8S*,10E,14S*)-(+)-koumbalone BBicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione, 8-hydroxy-3,7,11,15,15-pentamethyl-, (1R,2E,6E,8S,10E,14S)-rel-(+)- (9CI)
Database identifiers
- CAS
155969-80-5、156041-05-3- PubChem CID
- 6444299
Properties
Computed structural propertiesFilling in
- XLogP
- 3.1
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 604
Physicochemical properties
- Boiling point
- 476.9 · 476.9±45.0 °C(Predicted)
- Density
- 1.022 · 1.022±0.06 g/cm3(Predicted)
- pka
- 11.88 · 11.88±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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