[(4S,4aR,5S,8aR)-3,4a,5-trimethyl-8-oxo-4,5,6,7,8a,9-hexahydrobenzo[f][1]benzofuran-4-yl] acetate
PubChem CID: 162945082
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| Topological Polar Surface Area | 56.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(4S,4aR,5S,8aR)-3,4a,5-trimethyl-8-oxo-4,5,6,7,8a,9-hexahydrobenzo[f][1]benzofuran-4-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C17H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UBOCVBLWMPLUFQ-QMYPXSFVSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -3.569 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.252 |
| Compound Name | [(4S,4aR,5S,8aR)-3,4a,5-trimethyl-8-oxo-4,5,6,7,8a,9-hexahydrobenzo[f][1]benzofuran-4-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 290.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 290.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.221616276190476 |
| Inchi | InChI=1S/C17H22O4/c1-9-8-20-14-7-12-13(19)6-5-10(2)17(12,4)16(15(9)14)21-11(3)18/h8,10,12,16H,5-7H2,1-4H3/t10-,12-,16+,17+/m0/s1 |
| Smiles | C[C@H]1CCC(=O)[C@H]2[C@@]1([C@@H](C3=C(C2)OC=C3C)OC(=O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aster Scaber (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fritillaria Verticillata (Plant) Rel Props:Source_db:cmaup_ingredients