[(4aR,5R,6S,8R,8aS,9aR)-8-hydroxy-9a-methoxy-3,5,8a-trimethyl-2-oxo-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl] acetate
PubChem CID: 145974817
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| Compound Synonyms | CHEMBL4176801 |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 611.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(4aR,5R,6S,8R,8aS,9aR)-8-hydroxy-9a-methoxy-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 | 1.5 |
| Molecular Formula | C18H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IFYWAWAZXCTLLW-WRIOITSQSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -4.937 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.957 |
| Compound Name | [(4aR,5R,6S,8R,8aS,9aR)-8-hydroxy-9a-methoxy-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 | 338.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 338.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6913800000000005 |
| Inchi | InChI=1S/C18H26O6/c1-9-12-6-13-10(2)16(21)24-18(13,22-5)8-17(12,4)15(20)7-14(9)23-11(3)19/h9,12,14-15,20H,6-8H2,1-5H3/t9-,12-,14+,15-,17+,18-/m1/s1 |
| Smiles | C[C@H]1[C@H](C[C@H]([C@@]2([C@@H]1CC3=C(C(=O)O[C@@]3(C2)OC)C)C)O)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Plebeia (Plant) Rel Props:Source_db:cmaup_ingredients