Basic information
- CAS
134955-83-2- Standard SMILES
C=C1[C@H]2C[C@]3(C(C)(C)O)C[C@H](O)C(C)=C3[C@@H](OC(=O)c3ccccc3)[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H]1O- InChIKey
VWGCDYGRSUJYGJ-GPOPEEISSA-N- Molecular formula
- C31H40O9
- Average molar mass
- 556.6 g/mol
- Monoisotopic mass
- 556.26723285
Overview
Brevifoliol has been reported in Taxus cuspidata, Taxus baccata, and other organisms with data available.
Names & identifiers
- Preferred name
- Brevifoliol
- IUPAC
- [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-5,6-diacetyloxy-2,8-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate
Names & synonyms
Brevifoliol134955-83-2[(2S,4R,5R,5aS,6S,8S,9aR,10aS)-5,6-diacetyloxy-2,8-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate((2S,4R,5R,5aS,6S,8S,9aR,10aS)-5,6-diacetyloxy-2,8-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo(g)azulen-4-yl) benzoateRefChem:1213702-Deacetoxytaxchinin ASCHEMBL43855CHEMBL470498DTXSID40928835(2S,3aS,4aR,6S,8S,8aS,9R,10R)-8,9-Bis(acetyloxy)-2,6-dihydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-5-methylidene-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydrobenzo[f]azulen-10-yl benzoate8,9-Bis(acetyloxy)-2,6-dihydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-5-methylidene-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydrobenzo[f]azulen-10-yl benzoateBenz(f)azulene-2,6,8,9,10(3H)-pentol, 2,4,4a,5,6,7,8,8a,9,10-decahydro-3a-(1-hydroxy-1-methylethyl)-1,8a-dimethyl-5-methylene-,8,9-diacetate 10-benzoate, (2S,3aS,4aR,6S,8S,8aS,9R,10R)-
Database identifiers
- CAS
134955-83-2- PubChem CID
- 178222
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 140 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 8
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 1,090
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…