Scopolin
Representations & DB's id
| ||
| ChEBI: | CHEBI:16065 | |
|---|---|---|
| ChEMBL: | CHEMBL225024 | |
| PubChem: | 439514 | |
| IUPAC: | 6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one | |
| Standard InChI: | InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1 | |
| Standard InChI Key: | SGTCGCCQZOUMJJ-YMILTQATSA-N | |
| SMILES: | OC[C@H]1O[C@@H](Oc2cc3oc(=O)ccc3cc2OC)[C@@H]([C@H]([C@@H]1O)O)O | |
Molecular propeties
| ||
| AlogP: | -1.02 | |
|---|---|---|
| Hydrogen bonds acceptors: | 9 | |
| Hydrogen bonds donors: | 4 | |
| Rotatable bonds: | 4 | |
| Number of rings: | 3 | |
| Molecular Weight: | 354.1 | |
| Topological polar surface area: | 135 | |
| Number of aromatic rings: | 2 | |
| Fsp3: | 0.438 | |
| Number of carbons: | 16 | |