[(3R,3aR,4S,6S,9aS,9bS)-6-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL251664 | |
| PubChem: | 44445509 | |
| IUPAC: | [(3R,3aR,4S,6S,9aS,9bS)-6-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate | |
| Standard InChI: | InChI=1S/C20H28O5/c1-6-10(2)18(21)24-14-9-20(5,23)13-8-7-11(3)15(13)17-16(14)12(4)19(22)25-17/h6-7,12-17,23H,8-9H2,1-5H3/b10-6+/t12-,13?,14+,15-,16-,17+,20+/m1/s1 | |
| Standard InChI Key: | HJWMHASXOQJPMK-XUOXGURWSA-N | |
| SMILES: | C/C=C(/C(=O)O[C@H]1C[C@](C)(O)C2[C@H]([C@H]3[C@@H]1[C@@H](C)C(=O)O3)C(=CC2)C)C | |
Molecular propeties
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| AlogP: | 2.78 | |
|---|---|---|
| Hydrogen bonds acceptors: | 5 | |
| Hydrogen bonds donors: | 1 | |
| Rotatable bonds: | 2 | |
| Number of rings: | 3 | |
| Molecular Weight: | 348.19 | |
| Topological polar surface area: | 72.8 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.7 | |
| Number of carbons: | 20 | |