3Beta-Acetoxyguaia-4(15),10(14),11(13)-Trien-12,6Alpha-Olide
Representations & DB's id
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| ChEBI: | CHEBI:66500 | |
|---|---|---|
| ChEMBL: | CHEMBL371402 | |
| PubChem: | 12445012 | |
| IUPAC: | [(3aS,6aR,8S,9aR,9bS)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] acetate | |
| Standard InChI: | InChI=1S/C17H20O4/c1-8-5-6-12-9(2)17(19)21-16(12)15-10(3)14(7-13(8)15)20-11(4)18/h12-16H,1-3,5-7H2,4H3/t12-,13-,14-,15-,16-/m0/s1 | |
| Standard InChI Key: | GKMFOEIZCLMZDE-QXKUPLGCSA-N | |
| SMILES: | CC(=O)O[C@H]1C[C@@H]2[C@H](C1=C)[C@H]1OC(=O)C(=C)[C@@H]1CCC2=C | |
Molecular propeties
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| AlogP: | 2.56 | |
|---|---|---|
| Hydrogen bonds acceptors: | 4 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 1 | |
| Number of rings: | 3 | |
| Molecular Weight: | 288.14 | |
| Topological polar surface area: | 52.6 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.529 | |
| Number of carbons: | 17 | |