(2S,3S)-3-Hydroxy-6-(2-Hydroxyethyl)-7-(Hydroxymethyl)-2,5-Dimethyl-2,3-Dihydroinden-1-One
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL1864404 | |
| PubChem: | 44201981 | |
| IUPAC: | (2S,3S)-3-hydroxy-6-(2-hydroxyethyl)-7-(hydroxymethyl)-2,5-dimethyl-2,3-dihydroinden-1-one | |
| Standard InChI: | InChI=1S/C14H18O4/c1-7-5-10-12(14(18)8(2)13(10)17)11(6-16)9(7)3-4-15/h5,8,13,15-17H,3-4,6H2,1-2H3/t8-,13-/m0/s1 | |
| Standard InChI Key: | VUTYSCZGARSHDC-SDBXPKJASA-N | |
| SMILES: | OCCc1c(C)cc2c(c1CO)C(=O)[C@H]([C@@H]2O)C | |
Molecular propeties
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| AlogP: | 0.89 | |
|---|---|---|
| Hydrogen bonds acceptors: | 4 | |
| Hydrogen bonds donors: | 3 | |
| Rotatable bonds: | 3 | |
| Number of rings: | 2 | |
| Molecular Weight: | 250.12 | |
| Topological polar surface area: | 77.8 | |
| Number of aromatic rings: | 1 | |
| Fsp3: | 0.5 | |
| Number of carbons: | 14 | |