Basic information
- CAS
35730-85-9- Standard SMILES
C=C1C(=O)O[C@@H]2C[C@@]3(C)CC(=O)C=C(C)[C@@H]3C[C@H]12- InChIKey
VTEFIBXQBGMXNK-QVHKTLOISA-N- Molecular formula
- C15H18O3
- Average molar mass
- 246.3 g/mol
- Monoisotopic mass
- 246.12559443
Overview
Pinnatifidin has been reported in Helenium pinnatifidum, Greenmaniella resinosa, and other organisms with data available.
Names & identifiers
- Preferred name
- Pinnatifidin
- IUPAC
- (3aR,4aR,8aS,9aR)-5,8a-dimethyl-3-methylidene-3a,4,4a,8,9,9a-hexahydrobenzo[f][1]benzofuran-2,7-dione
- English name
- (3aR)-3,3aα,4,4aα,8,8a,9,9aα-Octahydro-5,8aβ-dimethyl-3-methylenenaphtho[2,3-b]furan-2,7-dione
- Molecular formula
- C15H18O3
- Molecular weight
- 246.3
Names & synonyms
Pinnatifidin35730-85-9NSC 85234Naphtho(2,3-b)furan-2,7-dione, 3,3a,4,4a,8,8a,9,9a-octahydro-5,8a-dimethyl-3-methylene-, (3aR-(3aalpha,4aalpha,8abeta,9aalpha))-RefChem:174332NSC85234NSC-85234Naphtho[2,3-b]furan-2,7-dione, 3,3a,4,4a,8,8a,9,9a-octahydro-5,8a-dimethyl-3-methylene-, (3aR,4aR,8aS,9aR)-(3ar,4ar,8as,9ar)-5,8a-dimethyl-3-methylidene-3,3a,4,4a,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2,7-dioneAU8WR99KFGCHEMBL1971944SCHEMBL30462321
Show more names
(3aR)-3,3aα,4,4aα,8,8a,9,9aα-Octahydro-5,8aβ-dimethyl-3-methylenenaphtho[2,3-b]furan-2,7-dione
DTXSID80957144NCI60_0418685,8a-Dimethyl-3-methylidene-3,3a,4,4a,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2,7-dione(3aR,4aR,8aS,9aR)-3,3a,4,4a,8,8a,9,9a-Octahydro-5,8a-dimethyl-3-methylenenaphtho[2,3-b]furan-2,7-dione(3aR,4aR,8aS,9aR)-5,8a-dimethyl-3-methylene-3a,4,4a,8,9,9a-hexahydrobenzo[f]benzofuran-2,7-dione3,3a,4,4a,8,8a,9,9a-Octahydro-5,8a-dimethyl-3-methylenenaphtho[2,3-b]furan-2,7-dione, (3aR,4aR,8aS,9aR)-
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 488
Physicochemical properties
- Boiling point
- 422.976 · 422.976±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.17 · 1.170±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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