12-Hydroxy-6,7-Secoabieta-8,11,13-Triene-6,7-Dial
Representations & DB's id
| ||
| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL226185 | |
| PubChem: | 15404650 | |
| IUPAC: | 2-[(1S,2S)-2-formyl-1,3,3-trimethylcyclohexyl]-4-hydroxy-5-propan-2-ylbenzaldehyde | |
| Standard InChI: | InChI=1S/C20H28O3/c1-13(2)15-9-14(11-21)16(10-17(15)23)20(5)8-6-7-19(3,4)18(20)12-22/h9-13,18,23H,6-8H2,1-5H3/t18-,20+/m0/s1 | |
| Standard InChI Key: | WFKAJHXRTWDPAT-AZUAARDMSA-N | |
| SMILES: | O=C[C@H]1C(C)(C)CCC[C@]1(C)c1cc(O)c(cc1C=O)C(C)C | |
Molecular propeties
| ||
| AlogP: | 4.61 | |
|---|---|---|
| Hydrogen bonds acceptors: | 3 | |
| Hydrogen bonds donors: | 1 | |
| Rotatable bonds: | 4 | |
| Number of rings: | 2 | |
| Molecular Weight: | 316.2 | |
| Topological polar surface area: | 54.4 | |
| Number of aromatic rings: | 1 | |
| Fsp3: | 0.6 | |
| Number of carbons: | 20 | |