(4aR,5S,8aR,9aS)-3,4a,5-trimethyl-5,6,7,8a,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2,8-dione
PubChem CID: 162955206
Connections displayed (default: 10).
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| Topological Polar Surface Area | 43.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 462.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4aR,5S,8aR,9aS)-3,4a,5-trimethyl-5,6,7,8a,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2,8-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IXMDYOSMFGVWJY-ZUVQAIGSSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.18 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.013 |
| Compound Name | (4aR,5S,8aR,9aS)-3,4a,5-trimethyl-5,6,7,8a,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2,8-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5513964 |
| Inchi | InChI=1S/C15H20O3/c1-8-4-5-12(16)11-6-13-10(7-15(8,11)3)9(2)14(17)18-13/h8,11,13H,4-7H2,1-3H3/t8-,11-,13-,15+/m0/s1 |
| Smiles | C[C@H]1CCC(=O)[C@H]2[C@@]1(CC3=C(C(=O)O[C@H]3C2)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