[(4aR,5S,8aR,9aS)-5,9a-dihydroxy-3,5,8a-trimethyl-2,8-dioxo-4a,9-dihydro-4H-benzo[f][1]benzofuran-7-yl] acetate
PubChem CID: 145958225
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| Compound Synonyms | CHEMBL4162338 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 733.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(4aR,5S,8aR,9aS)-5,9a-dihydroxy-3,5,8a-trimethyl-2,8-dioxo-4a,9-dihydro-4H-benzo[f][1]benzofuran-7-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | -0.2 |
| Molecular Formula | C17H20O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BRZMPOCZWQPXRC-YYQUZTFQSA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -2.786 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.063 |
| Compound Name | [(4aR,5S,8aR,9aS)-5,9a-dihydroxy-3,5,8a-trimethyl-2,8-dioxo-4a,9-dihydro-4H-benzo[f][1]benzofuran-7-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 336.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 336.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6736080000000002 |
| Inchi | InChI=1S/C17H20O7/c1-8-10-5-12-15(3,7-17(10,22)24-14(8)20)13(19)11(23-9(2)18)6-16(12,4)21/h6,12,21-22H,5,7H2,1-4H3/t12-,15-,16-,17+/m1/s1 |
| Smiles | CC1=C2C[C@@H]3[C@@](C[C@@]2(OC1=O)O)(C(=O)C(=C[C@@]3(C)O)OC(=O)C)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