6-O-Acetyldihydrohelenalin
Representations & DB's id
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| ChEBI: | CHEBI:2829 | |
|---|---|---|
| ChEMBL: | CHEMBL425554 | |
| PubChem: | 442145 | |
| IUPAC: | [(1S,3aR,5R,5aR,8aR,9S,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] acetate | |
| Standard InChI: | InChI=1S/C17H22O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8-9,11-12,14-15H,7H2,1-4H3/t8-,9+,11+,12-,14-,15+,17+/m1/s1 | |
| Standard InChI Key: | NEIIKBWBBCJSQU-HESYKRBGSA-N | |
| SMILES: | CC(=O)O[C@H]1[C@H]2[C@H](OC(=O)[C@H]2C)C[C@H]([C@H]2[C@@]1(C)C(=O)C=C2)C | |
Molecular propeties
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| AlogP: | 1.9 | |
|---|---|---|
| Hydrogen bonds acceptors: | 5 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 1 | |
| Number of rings: | 3 | |
| Molecular Weight: | 306.15 | |
| Topological polar surface area: | 69.7 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.706 | |
| Number of carbons: | 17 | |