Isoglycyrol
Representations & DB's id
| ||
| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL495063 | |
| PubChem: | 124050 | |
| IUPAC: | 6-hydroxy-21-methoxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,13,15(20)-heptaen-11-one | |
| Standard InChI: | InChI=1S/C21H18O6/c1-21(2)7-6-12-14(27-21)9-15-17(18(12)24-3)19-16(20(23)26-15)11-5-4-10(22)8-13(11)25-19/h4-5,8-9,22H,6-7H2,1-3H3 | |
| Standard InChI Key: | CFWLRXJPRRCJTI-UHFFFAOYSA-N | |
| SMILES: | COc1c2CCC(Oc2cc2c1c1oc3c(c1c(=O)o2)ccc(c3)O)(C)C | |
Molecular propeties
| ||
| AlogP: | 4.51 | |
|---|---|---|
| Hydrogen bonds acceptors: | 6 | |
| Hydrogen bonds donors: | 1 | |
| Rotatable bonds: | 1 | |
| Number of rings: | 5 | |
| Molecular Weight: | 366.11 | |
| Topological polar surface area: | 78.1 | |
| Number of aromatic rings: | 4 | |
| Fsp3: | 0.286 | |
| Number of carbons: | 21 | |