[(4S,4aR,5S,8aS,9R)-9-hydroxy-3,4a,5-trimethyl-8-oxo-4,5,6,7,8a,9-hexahydrobenzo[f][1]benzofuran-4-yl] 3-methylbutanoate
PubChem CID: 163000899
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| Topological Polar Surface Area | 76.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 544.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(4S,4aR,5S,8aS,9R)-9-hydroxy-3,4a,5-trimethyl-8-oxo-4,5,6,7,8a,9-hexahydrobenzo[f][1]benzofuran-4-yl] 3-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C20H28O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BNWIGXGAONVBGL-MRAULBJFSA-N |
| Fcsp3 | 0.7 |
| Logs | -4.01 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.768 |
| Compound Name | [(4S,4aR,5S,8aS,9R)-9-hydroxy-3,4a,5-trimethyl-8-oxo-4,5,6,7,8a,9-hexahydrobenzo[f][1]benzofuran-4-yl] 3-methylbutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5160218000000003 |
| Inchi | InChI=1S/C20H28O5/c1-10(2)8-14(22)25-19-15-11(3)9-24-18(15)17(23)16-13(21)7-6-12(4)20(16,19)5/h9-10,12,16-17,19,23H,6-8H2,1-5H3/t12-,16+,17+,19+,20+/m0/s1 |
| Smiles | C[C@H]1CCC(=O)[C@H]2[C@@]1([C@@H](C3=C([C@@H]2O)OC=C3C)OC(=O)CC(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Verticillata (Plant) Rel Props:Source_db:cmaup_ingredients