11-epi-Sinulariolide
Basic information
- CAS
88643-48-5- Standard SMILES
C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@@H]1O[C@@]1(C)CC/C=C(\C)CC[C@H]2O- InChIKey
FONRUOAYELOHDC-LBBLXOBRSA-N- Molecular formula
- C20H30O4
- Average molar mass
- 334.4 g/mol
- Monoisotopic mass
- 334.21440943
Overview
Episinulariolide has been reported in Sinularia flexibilis, Sinularia querciformis, and other organisms with data available.
Names & identifiers
- Preferred name
- 11-epi-Sinulariolide
- IUPAC
- (1R,3S,5S,8E,12R,13R)-12-hydroxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-8-en-15-one
- English name
- sinulariolide
- Molecular formula
- C20H30O4
- Molecular weight
- 334.4498
Names & synonyms
11-epi-Sinulariolide88643-48-5CHEMBL5561282SCHEMBL35210466DTXSID4013621464,14-Dioxatricyclo(11.3.2.O(3.5))octadec-8-en-15-one, 12-hydroxy-5,9,13-trimethyl-16-methylene-, (1R-(1R*,3S*,5S*,8E,12R*,13R*))-sinulariolide
Database identifiers
- CAS
88643-48-5- PubChem CID
- 6440916
- DTXSID
DTXSID401362146- ChEMBL
CHEMBL5561282
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 59.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 566
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…