Schizonepetin
PubChem CID: 86575555
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| Compound Synonyms | schizonepetin, SCHEMBL25380450, (6R,7aR)-7a-hydroxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one, (6R,7aR)-7a-hydroxy-3,6-dimethyl-4,5,6,7-tetrahydrobenzofuran-2-one, (6r,7ar)-7a-hydroxy-3,6-dimethyl-5,6,7,7a-tetrahydrobenzofuran-2(4h)-one |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 293.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6R,7aR)-7a-hydroxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C10H14O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LBNWZGLSMCTAQB-LHLIQPBNSA-N |
| Fcsp3 | 0.7 |
| Logs | -2.287 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.49 |
| Compound Name | Schizonepetin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 182.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 182.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 182.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6879577999999995 |
| Inchi | InChI=1S/C10H14O3/c1-6-3-4-8-7(2)9(11)13-10(8,12)5-6/h6,12H,3-5H2,1-2H3/t6-,10-/m1/s1 |
| Smiles | C[C@@H]1CCC2=C(C(=O)O[C@@]2(C1)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schizonepeta Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Schizonepeta Tenuisfolia (Plant) Rel Props:Source_db:cmaup_ingredients