Bipinnatin
Basic information
- CAS
33649-13-7- Standard SMILES
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@@H]1[C@H](O)CC(=O)[C@]12C- InChIKey
WFMZXKFPRCNRAW-ICJWCHSRSA-N- Molecular formula
- C15H20O4
- Average molar mass
- 264.32 g/mol
- Monoisotopic mass
- 264.13615911
Overview
Bipinnatin has been reported in Ambrosia salsola with data available.
Names & identifiers
- Preferred name
- Bipinnatin
- IUPAC
- (3aS,6S,6aS,7R,9aR,9bR)-7-hydroxy-6,9a-dimethyl-3-methylidene-3a,4,5,6,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione
- English name
- (3aS)-3,3aβ,4,5,6,6aβ,7,8,9a,9bβ-Decahydro-7α-hydroxy-6α,9aα-dimethyl-3-methyleneazuleno[4,5-b]furan-2,9-dione
- Molecular formula
- C15H20O4
- Molecular weight
- 264.32
Names & synonyms
BIPINNATIN33649-13-7(3aS,6S,6aS,7R,9aR,9bR)-7-hydroxy-6,9a-dimethyl-3-methylidene-3a,4,5,6,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione(3aS,6S,6aS,7R,9aR,9bR)-7-hydroxy-6,9a-dimethyl-3-methylidene-3a,4,5,6,6a,7,8,9b-octahydroazuleno(8,7-b)furan-2,9-dioneRefChem:119916(3as,6s,6as,7r,9ar,9br)-7-hydroxy-6,9a-dimethyl-3-methylidenedecahydroazuleno[4,5-b]furan-2,9-dioneCHEMBL480471DTXSID50955273(3aS)-3,3abeta,4,5,6,6abeta,7,8,9a,9bbeta-Decahydro-7alpha-hydroxy-6alpha,9aalpha-dimethyl-3-methyleneazuleno[4,5-b]furan-2,9-dioneNS001010587-Hydroxy-6,9a-dimethyl-3-methylidenedecahydroazuleno[4,5-b]furan-2,9-dioneAzuleno[4,5-b]furan-2,9-dione, decahydro-7-hydroxy-6,9a-dimethyl-3-methylene-, (3aS,6S,6aS,7R,9aR,9bR)-
Show more names
(3aS)-3,3aβ,4,5,6,6aβ,7,8,9a,9bβ-Decahydro-7α-hydroxy-6α,9aα-dimethyl-3-methyleneazuleno[4,5-b]furan-2,9-dione
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 469
Physicochemical properties
- Boiling point
- 457.899 · 457.899±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.224 · 1.224±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 13.879 · 13.879±0.60(predicted)
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Related reactions
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Compound notes
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