5a-methyl-4,5,6,8,9,9a-hexahydro-1H-benzo[e][2]benzofuran-3,7-dione
PubChem CID: 5315314
Connections displayed (default: 10).
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| Topological Polar Surface Area | 43.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 407.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5a-methyl-4,5,6,8,9,9a-hexahydro-1H-benzo[e][2]benzofuran-3,7-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C13H16O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OCLUXIQGSXDQNA-UHFFFAOYSA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -2.197 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.086 |
| Compound Name | 5a-methyl-4,5,6,8,9,9a-hexahydro-1H-benzo[e][2]benzofuran-3,7-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 220.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7537615999999998 |
| Inchi | InChI=1S/C13H16O3/c1-13-5-4-9-10(7-16-12(9)15)11(13)3-2-8(14)6-13/h11H,2-7H2,1H3 |
| Smiles | CC12CCC3=C(C1CCC(=O)C2)COC3=O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients