Atractylenolide III
Representations & DB's id
| ||
| ChEBI: | CHEBI:69958 | |
|---|---|---|
| ChEMBL: | CHEMBL486961 | |
| PubChem: | 155948 | |
| IUPAC: | (4aS,8aR,9aS)-9a-hydroxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one | |
| Standard InChI: | InChI=1S/C15H20O3/c1-9-5-4-6-14(3)8-15(17)12(7-11(9)14)10(2)13(16)18-15/h11,17H,1,4-8H2,2-3H3/t11-,14+,15-/m0/s1 | |
| Standard InChI Key: | FBMORZZOJSDNRQ-GLQYFDAESA-N | |
| SMILES: | C=C1CCC[C@]2([C@H]1CC1=C(C)C(=O)O[C@]1(C2)O)C | |
Molecular propeties
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| AlogP: | 2.7 | |
|---|---|---|
| Hydrogen bonds acceptors: | 3 | |
| Hydrogen bonds donors: | 1 | |
| Rotatable bonds: | 0 | |
| Number of rings: | 3 | |
| Molecular Weight: | 248.14 | |
| Topological polar surface area: | 46.5 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.667 | |
| Number of carbons: | 15 | |