Isoalantolactone
Representations & DB's id
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| ChEBI: | CHEBI:5981 | |
|---|---|---|
| ChEMBL: | CHEMBL137803 | |
| PubChem: | 73285 | |
| IUPAC: | (3aR,4aS,8aR,9aR)-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one | |
| Standard InChI: | InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h11-13H,1-2,4-8H2,3H3/t11-,12+,13-,15-/m1/s1 | |
| Standard InChI Key: | CVUANYCQTOGILD-QVHKTLOISA-N | |
| SMILES: | O=C1O[C@H]2[C@@H](C1=C)C[C@@H]1[C@](C2)(C)CCCC1=C | |
Molecular propeties
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| AlogP: | 3.24 | |
|---|---|---|
| Hydrogen bonds acceptors: | 2 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 0 | |
| Number of rings: | 3 | |
| Molecular Weight: | 232.15 | |
| Topological polar surface area: | 26.3 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.667 | |
| Number of carbons: | 15 | |