Mniopetal C
Basic information
- CAS
158761-00-3- Standard SMILES
CCCCCCC(O)C(=O)O[C@H]1CC(C)(C)[C@@H]2CC=C(C=O)C3[C@@H](O)OC(=O)[C@@]32[C@H]1O- InChIKey
DSJKYHXDKAFGAJ-PUGZUPJRSA-N- Molecular formula
- C23H34O8
- Average molar mass
- 438.5 g/mol
- Monoisotopic mass
- 438.22536804
Names & identifiers
- Preferred name
- Mniopetal C
- IUPAC
- [(3S,6aS,9S,10R,10aR)-4-formyl-3,10-dihydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8,9,10-hexahydro-3H-benzo[d][2]benzofuran-9-yl] 2-hydroxyoctanoate
Names & synonyms
Mniopetal C158761-00-32-Hydroxyoctanoic acid, 4-formyl-3,3a,6,6a,7,8,9,10-octahydro-3,10-dihydroxy-7,7-dimethyl-1-oxo-1H-naptho(1,8-c)furan-9-yl ester2-Hydroxyoctanoic acid, 4-formyl-3,3a,6,6a,7,8,9,10-octahydro-3,10-dihydroxy-7,7-dimethyl-1-oxo-1H-naptho[1,8-c]furan-9-yl esterNaphthofuran HepCOOH deriv.DTXSID00935989(3S,6aS,9S,10R,10aR)-4-Formyl-3,10-dihydroxy-7,7-dimethyl-1-oxo-3,3a,6,6a,7,8,9,10-octahydro-1H-naphtho[1,8a-c]furan-9-yl 2-hydroxyoctanoate[(3S,6aS,9S,10R,10aR)-4-formyl-3,10-dihydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8,9,10-hexahydro-3H-benzo[d]isobenzofuran-9-yl] 2-hydroxyoctanoate4-Formyl-3,10-dihydroxy-7,7-dimethyl-1-oxo-3,3a,6,6a,7,8,9,10-octahydro-1H-naphtho[1,8a-c]furan-9-yl 2-hydroxyoctanoate
Database identifiers
- CAS
158761-00-3- PubChem CID
- 454773
- DTXSID
DTXSID00935989
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 130 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 9
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 744
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