Methyl (1S,4AS,8AR)-2-oxodecahydro-1-naphthalenecarboxylate
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Basic information
- CAS
147086-16-6- Standard SMILES
COC(=O)[C@@H]1C(=O)CC[C@@H]2CCCC[C@H]21- InChIKey
HGVISHLIGIQWPT-NGZCFLSTSA-N- Molecular formula
- C12H18O3
- Average molar mass
- 210.27 g/mol
Names & identifiers
- Preferred name
- Methyl (1S,4AS,8AR)-2-oxodecahydro-1-naphthalenecarboxylate
- IUPAC
- methyl (1S,4aS,8aR)-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate
- English name
- Methyl(1alfa,4abeta,8aalfa)-2-oxodecahydro-1-naphtoate
- Molecular formula
- C12H18O3
- Molecular weight
- 210.27
Names & synonyms
METHYL (1S,4AS,8AR)-2-OXODECAHYDRO-1-NAPHTHALENECARBOXYLATEMethyl(1alfa,4abeta,8aalfa)-2-oxodecahydro-1-naphtoate1-Naphthalenecarboxylic acid, decahydro-2-oxo-, methyl ester, (1R,4aR,8aS)-rel-
Database identifiers
- CAS
147086-16-6
Properties
Computed structural propertiesFilling in
- XLogP
- 2.6
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 272
Physicochemical properties
- Boiling point
- 308.074 · 308.074±25.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.092 · 1.092±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 11.412 · 11.412±0.20(predicted)
Related reactions
0 records
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Compound notes
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