(3aS,5R,5aR,9aR,9bS)-3a-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-cyclopenta[a]naphthalene-5,9b-diol
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Basic information
- CAS
491862-21-6- Standard SMILES
C[C@@]12CCC[C@]1(O)[C@@H]1CCCC[C@H]1[C@H](O)C2- InChIKey
HVZNTRZPCHULSM-POQQGIQPSA-N- Molecular formula
- C14H24O2
- Average molar mass
- 224.34 g/mol
Names & identifiers
- Preferred name
- (3aS,5R,5aR,9aR,9bS)-3a-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-cyclopenta[a]naphthalene-5,9b-diol
- IUPAC
- (3aS,5R,5aR,9aR,9bS)-3a-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-cyclopenta[a]naphthalene-5,9b-diol
- English name
- 9bH-Benz[e]indene-5,9b-diol, dodecahydro-3a-methyl-, (3aR,5S,5aS,9aS,9bR)-rel- (9CI)
- Molecular formula
- C14H24O2
- Molecular weight
- 224.34
Names & synonyms
9bH-Benz[e]indene-5,9b-diol, dodecahydro-3a-methyl-, (3aR,5S,5aS,9aS,9bR)-rel-9bH-Benz[e]indene-5,9b-diol, dodecahydro-3a-methyl-, (3aR,5S,5aS,9aS,9bR)-rel- (9CI)
Database identifiers
- CAS
491862-21-6- Nikkaji
- J1.843.848H
Properties
Computed structural propertiesFilling in
- XLogP
- 2.5
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 290
Physicochemical properties
- Boiling point
- 332.9 · 332.9±10.0 °C(Predicted)
- Density
- 1.143 · 1.143±0.06 g/cm3(Predicted)
- pka
- 14.69 · 14.69±0.60(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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