Basic information
- CAS
5344-93-4- Standard SMILES
CC(=O)c1cc2c(cc1C(C)=O)[C@@]1(C)CCC[C@@](C)(C#N)[C@@H]1CC2=O- InChIKey
AMGXJWRKZPRKGD-PCCBWWKXSA-N- Molecular formula
- C21H23NO3
- Average molar mass
- 337.4 g/mol
- Monoisotopic mass
- 337.1677936
Names & identifiers
- Preferred name
- (1R,4aS,10aR)-6,7-diacetyl-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carbonitrile
- IUPAC
- (1R,4aS,10aR)-6,7-diacetyl-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carbonitrile
- English name
- (1R,4aS,10aS)-6,7-diacetyl-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2 H-phenanthrene-1-carbonitrile
- Molecular formula
- C21H23NO3
- Molecular weight
- 337.42
Names & synonyms
5344-93-4NSC2980DTXSID60968117NSC-298012,13-Diacetyl-7-oxopodocarpa-8,11,13-triene-15-nitrile6,2,3,4,4A,9,10,10A-OCTAHYDRO-1.BETA.,4A.BETA.-DIMETHYL-9-OXOPHENANTHRENE(1R,4aS,10aS)-6,7-diacetyl-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2 H-phenanthrene-1-carbonitrile1-Phenanthrenecarbonitrile, 6,7-diacetyl-1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-9-oxo-, (1α,4aβ,10aα)- (9CI)
Database identifiers
- CAS
5344-93-4- PubChem CID
- 220360
- DTXSID
DTXSID60968117
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 75 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 674
Physicochemical properties
- Boiling point
- 544.5 · 544.5±50.0 °C(Predicted)
- Density
- 1.19 · 1.19±0.1 g/cm3(Predicted)
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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