Basic information
- CAS
95732-44-8- Standard SMILES
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@H](O)CCC(=C)[C@@H]3[C@@H](OC(=O)C(C)C)[C@H]12- InChIKey
GEAKLPVKLKYFLZ-LAOQMUKWSA-N- Molecular formula
- C19H26O5
- Average molar mass
- 334.4 g/mol
- Monoisotopic mass
- 334.17802393
Names & identifiers
- Preferred name
- Subcordatolide C
- IUPAC
- [(3aR,4R,4aS,8R,8aR,9aR)-8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate
- English name
- (3aR,3aα,4aα,9aα)-Dodecahydro-8β-hydroxy-8aβ-methyl-3,5-bismethylene-2-oxonaphtho[2,3-b]furan-4α-yl 2-methylpropanoate
- Molecular formula
- C19H26O5
- Molecular weight
- 334.41
Names & synonyms
Subcordatolide C95732-44-8DTXSID80241939[(3aR,4R,4aS,8R,8aR,9aR)-8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoatePropanoic acid, 2-methyl-, (3aR,4R,4aS,8R,8aR,9aR)-dodecahydro-8-hydroxy-8a-methyl-3,5-bis(methylene)-2-oxonaphtho(2,3-b)furan-4-yl ester((3aR,4R,4aS,8R,8aR,9aR)-8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo(f)(1)benzofuran-4-yl) 2-methylpropanoateRefChem:186208DTXCID60164430(3ar,4r,4as,8r,8ar,9ar)-8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxododecahydronaphtho[2,3-b]furan-4-yl 2-methylpropanoate(3aR,3aα,4aα,9aα)-Dodecahydro-8β-hydroxy-8aβ-methyl-3,5-bismethylene-2-oxonaphtho[2,3-b]furan-4α-yl 2-methylpropanoatePropanoic acid, 2-methyl-, (3aR,4R,4aS,8R,8aR,9aR)-dodecahydro-8-hydroxy-8a-methyl-3,5-bis(methylene)-2-oxonaphtho[2,3-b]furan-4-yl ester
Database identifiers
- CAS
95732-44-8
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 72.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 607
Physicochemical properties
- Boiling point
- 479.1 · 479.1±45.0 °C(Predicted)
- Density
- 1.18 · 1.18±0.1 g/cm3(Predicted)
- pka
- 14.39 · 14.39±0.60(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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