Mniopetal B
Basic information
- CAS
158760-99-7- Standard SMILES
CCCCCCCCC(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
TVPQRCOMJLYKTF-LSNLLVJGSA-N- Molecular formula
- C25H38O8
- Average molar mass
- 466.6 g/mol
- Monoisotopic mass
- 466.25666817
Names & identifiers
- Preferred name
- Mniopetal B
- 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-hydroxydecanoate
- English name
- Decanoic acid,2-hydroxy-,(3S,3aS,6aS,9S,10R,10aR)-4-formyl-3,3a,6,6a,7,8,9,10-octahydro-3,10-dihydroxy-7,7-dimethyl-1-oxo-1H-naphtho[1,8a-c]furan-9-ylester, (2R)-
- Molecular formula
- C25H38O8
- Molecular weight
- 466.57
Names & synonyms
Mniopetal B158760-99-72-Hydroxydecanoic 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-Hydroxydecanoic 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 esterDTXSID40935988(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-hydroxydecanoate[(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-hydroxydecanoate4-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-hydroxydecanoateDecanoic acid,2-hydroxy-,(3S,3aS,6aS,9S,10R,10aR)-4-formyl-3,3a,6,6a,7,8,9,10-octahydro-3,10-dihydroxy-7,7-dimethyl-1-oxo-1H-naphtho[1,8a-c]furan-9-ylester, (2R)-
Database identifiers
- CAS
158760-99-7- PubChem CID
- 454772
- DTXSID
DTXSID40935988
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 130 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 11
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 774
Physicochemical properties
- Boiling point
- 655.984 · 655.984±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.246 · 1.246±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 10.607 · 10.607±0.70(predicted)
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