[(4aS,8S,8aR,9aS)-9a-hydroxy-3,5,8a-trimethyl-2,7-dioxo-4,4a,8,9-tetrahydrobenzo[f][1]benzofuran-8-yl] acetate
PubChem CID: 122178798
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| Compound Synonyms | CHEMBL3581367 |
|---|---|
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 687.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(4aS,8S,8aR,9aS)-9a-hydroxy-3,5,8a-trimethyl-2,7-dioxo-4,4a,8,9-tetrahydrobenzo[f][1]benzofuran-8-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C17H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LIFBCCDKWRTEGI-WQFMGJDKSA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -3.526 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.122 |
| Compound Name | [(4aS,8S,8aR,9aS)-9a-hydroxy-3,5,8a-trimethyl-2,7-dioxo-4,4a,8,9-tetrahydrobenzo[f][1]benzofuran-8-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 320.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 320.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0091142 |
| Inchi | InChI=1S/C17H20O6/c1-8-5-13(19)14(22-10(3)18)16(4)7-17(21)12(6-11(8)16)9(2)15(20)23-17/h5,11,14,21H,6-7H2,1-4H3/t11-,14+,16+,17-/m0/s1 |
| Smiles | CC1=CC(=O)[C@H]([C@]2([C@H]1CC3=C(C(=O)O[C@]3(C2)O)C)C)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