[(5R,5Ar,8As,9R)-8-Oxo-9-(3,4,5-Trimethoxyphenyl)-5A,6,8A,9-Tetrahydro-5H-[2]Benzofuro[5,6-F][1,3]Benzodioxol-5-Yl] Acetate
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL454333 | |
| PubChem: | 233299 | |
| IUPAC: | [(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] acetate | |
| Standard InChI: | InChI=1S/C24H24O9/c1-11(25)33-22-14-8-17-16(31-10-32-17)7-13(14)20(21-15(22)9-30-24(21)26)12-5-18(27-2)23(29-4)19(6-12)28-3/h5-8,15,20-22H,9-10H2,1-4H3/t15-,20+,21+,22-/m0/s1 | |
| Standard InChI Key: | SASVNKPCTLROPQ-RGXPITOMSA-N | |
| SMILES: | COc1c(OC)cc(cc1OC)[C@H]1[C@@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2)OC(=O)C | |
Molecular propeties
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| AlogP: | 2.98 | |
|---|---|---|
| Hydrogen bonds acceptors: | 9 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 5 | |
| Number of rings: | 5 | |
| Molecular Weight: | 456.14 | |
| Topological polar surface area: | 98.8 | |
| Number of aromatic rings: | 2 | |
| Fsp3: | 0.417 | |
| Number of carbons: | 24 | |