(4aS,5R)-4a,5-dimethyl-4,5,6,7-tetrahydroisochromene-1,3-dione
PubChem CID: 163049229
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| Topological Polar Surface Area | 43.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 329.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4aS,5R)-4a,5-dimethyl-4,5,6,7-tetrahydroisochromene-1,3-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C11H14O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MLIXRKUBDYCIFK-HQJQHLMTSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -2.515 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.778 |
| Compound Name | (4aS,5R)-4a,5-dimethyl-4,5,6,7-tetrahydroisochromene-1,3-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 194.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 194.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.373526 |
| Inchi | InChI=1S/C11H14O3/c1-7-4-3-5-8-10(13)14-9(12)6-11(7,8)2/h5,7H,3-4,6H2,1-2H3/t7-,11+/m1/s1 |
| Smiles | C[C@@H]1CCC=C2[C@]1(CC(=O)OC2=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Kopsia Albiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ribes Sanguineum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Stachys Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients