[(4aR,5R,6S,8R,8aS,9aR)-8,9a-dihydroxy-3,5,8a-trimethyl-2-oxo-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl] acetate
PubChem CID: 122178795
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| Compound Synonyms | CHEMBL3581364 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 596.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(4aR,5R,6S,8R,8aS,9aR)-8,9a-dihydroxy-3,5,8a-trimethyl-2-oxo-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C17H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GIBGTMIKVMTTHM-BYTXZFODSA-N |
| Fcsp3 | 0.7647058823529411 |
| Logs | -2.739 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.321 |
| Compound Name | [(4aR,5R,6S,8R,8aS,9aR)-8,9a-dihydroxy-3,5,8a-trimethyl-2-oxo-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 324.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 324.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3365126 |
| Inchi | InChI=1S/C17H24O6/c1-8-11-5-12-9(2)15(20)23-17(12,21)7-16(11,4)14(19)6-13(8)22-10(3)18/h8,11,13-14,19,21H,5-7H2,1-4H3/t8-,11-,13+,14-,16+,17-/m1/s1 |
| Smiles | C[C@H]1[C@H](C[C@H]([C@@]2([C@@H]1CC3=C(C(=O)O[C@@]3(C2)O)C)C)O)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Plebeia (Plant) Rel Props:Source_db:cmaup_ingredients