(3r,3As)-3-hydroxy-6-(hydroxymethyl)-8a-methyl-3-(propan-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulen-4-yl 4-hydroxybenzoate
Basic information
- CAS
109517-73-9- Standard SMILES
CC(C)[C@]1(O)CCC2(C)CC=C(CO)CC(OC(=O)c3ccc(O)cc3)[C@H]21- InChIKey
FPUSCWGZFFIOSW-XZJNEJNUSA-N- Molecular formula
- C22H30O5
- Average molar mass
- 374.5 g/mol
- Monoisotopic mass
- 374.20932405
Names & identifiers
- Preferred name
- (3r,3As)-3-hydroxy-6-(hydroxymethyl)-8a-methyl-3-(propan-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulen-4-yl 4-hydroxybenzoate
- IUPAC
- [(3R,3aS)-3-hydroxy-6-(hydroxymethyl)-8a-methyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate
Names & synonyms
109517-73-9Feruginidin14-Hydroxyferutinin(3r,3as)-3-hydroxy-6-(hydroxymethyl)-8a-methyl-3-(propan-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulen-4-yl 4-hydroxybenzoateSCHEMBL31195364DTXSID409112273-Hydroxy-6-(hydroxymethyl)-8a-methyl-3-(propan-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulen-4-yl 4-hydroxybenzoate
Database identifiers
- CAS
109517-73-9- PubChem CID
- 184086
- DTXSID
DTXSID40911227
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 87 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 577
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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