HuagongsheHuagongshe Chemistry Print Report · For research reference only
Decahydro-4a-hydroxy-4-oxo-2-propyl-5-vinylquinoline-1-carboxylic acid phenyl ester
decahydro-4a-hydroxy-4-oxo-2-propyl-5-vinylquinoline-1-carboxylic acid phenyl ester · 1(2H)-Quinolinecarboxylic acid, 5-ethenyloctahydro-4a-hydroxy-4-oxo-2-propyl-, phenyl ester, (2R,4aS,5R,8aS)-rel-
Identifiers & Physical Properties
| CAS No. | 156340-45-3 |
|---|---|
| Molecular formula | C21H27NO4 |
| Average molar mass | 357.4 g/mol |
| Monoisotopic mass | 357.19400834 g/mol |
| SMILES | C=C[C@H]1CCC[C@@H]2N(C(=O)Oc3ccccc3)[C@H](CCC)CC(=O)[C@@]21O |
| InChIKey | AMHBGRQWIJZDEB-HPNQWNLUSA-N |
| PubChem CID | 190832 |
| DTXSID | DTXSID80935427 |
Chemical & Physical Properties
| XLogP | 3.5 |
|---|---|
| Topological polar surface area | 66.8 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 5 |
| Heavy atoms | 26 |
| Formal charge | 0 |
| Complexity | 542 |
| Boiling point | 484.972±45.00 °C(Press: 760.00 Torr)(predicted) |
| Density | 1.208±0.06 g/cm3(Temp: 25 °CPress: 760 Torr)(predicted) |
| pKa (acidity coefficient) | 12.193±0.60(predicted) |