(E)-3-[(1R,4S,7R,7Ar)-1-Hydroxy-3,7-Dimethyl-2,4,5,6,7,7A-Hexahydro-1H-Inden-4-Yl]-2-Methylprop-2-Enoic Acid
Representations & DB's id
| ||
| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL1565922 | |
| PubChem: | 6537505 | |
| IUPAC: | (E)-3-[(1R,4S,7R,7aR)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid | |
| Standard InChI: | InChI=1S/C15H22O3/c1-8-4-5-11(6-10(3)15(17)18)13-9(2)7-12(16)14(8)13/h6,8,11-12,14,16H,4-5,7H2,1-3H3,(H,17,18)/b10-6+/t8-,11+,12-,14+/m1/s1 | |
| Standard InChI Key: | XJNQXTISSHEQKD-UNXUOHHUSA-N | |
| SMILES: | C[C@@H]1CC[C@H](C2=C(C[C@H]([C@H]12)O)C)/C=C(/C(=O)O)C | |
Molecular propeties
| ||
| AlogP: | 2.76 | |
|---|---|---|
| Hydrogen bonds acceptors: | 2 | |
| Hydrogen bonds donors: | 2 | |
| Rotatable bonds: | 2 | |
| Number of rings: | 2 | |
| Molecular Weight: | 250.16 | |
| Topological polar surface area: | 57.5 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.667 | |
| Number of carbons: | 15 | |