HuagongsheHuagongshe Chemistry Print Report · For research reference only
Citrinin hydrate
citrinin hydrate · 1H-2-Benzopyran-7-carboxylic acid, 3,4-dihydro-1,6,8-trihydroxy-3,4,5-trimethyl-, (1R,3S,4R)-rel-
Identifiers & Physical Properties
| CAS No. | 157643-56-6 |
|---|---|
| Molecular formula | C13H16O6 |
| Average molar mass | 268.26 g/mol |
| Monoisotopic mass | 268.09468823 g/mol |
| SMILES | Cc1c(O)c(C(=O)O)c(O)c2c1[C@H](C)[C@@H](C)O[C@@H]2O |
| InChIKey | MBTAFMZUDOUGPS-CGKQSRJASA-N |
| PubChem CID | 190886 |
| DTXSID | DTXSID80166299 |
Chemical & Physical Properties
| XLogP | 2.1 |
|---|---|
| Topological polar surface area | 107 |
| Hydrogen bond donors | 4 |
| Hydrogen bond acceptors | 6 |
| Rotatable bonds | 1 |
| Heavy atoms | 19 |
| Formal charge | 0 |
| Complexity | 359 |
| Boiling point | 408.554±45.00 °C(Press: 760.00 Torr)(predicted) |
| Density | 1.412±0.06 g/cm3(Temp: 25 °CPress: 760 Torr)(predicted) |
| pKa (acidity coefficient) | 1.345±0.70(predicted) |