6,6,9A-Trimethyl-4,5,5A,7,8,9-Hexahydro-1H-Benzo[E][2]Benzofuran-3-One
Representations & DB's id
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| ChEBI: | None | |
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| ChEMBL: | CHEMBL1993066 | |
| PubChem: | 435751 | |
| IUPAC: | 6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one | |
| Standard InChI: | InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)11-9-17-13(16)10(11)5-6-12(14)15/h12H,4-9H2,1-3H3 | |
| Standard InChI Key: | ZERYGJQXPPRRCW-UHFFFAOYSA-N | |
| SMILES: | O=C1OCC2=C1CCC1C2(C)CCCC1(C)C | |
Molecular propeties
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| AlogP: | 3.47 | |
|---|---|---|
| Hydrogen bonds acceptors: | 2 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 0 | |
| Number of rings: | 3 | |
| Molecular Weight: | 234.16 | |
| Topological polar surface area: | 26.3 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.733 | |
| Number of carbons: | 15 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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