(3S,4S,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-one
PubChem CID: 134138993
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| Compound Synonyms | CHEMBL3932786 |
|---|---|
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 317.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,4S,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C13H14O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JYHURUUEYIBYEH-UBJUHAIHSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -3.782 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.733 |
| Compound Name | (3S,4S,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 234.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 234.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0814326705882356 |
| Inchi | InChI=1S/C13H14O4/c1-7-8(2)13(14)17-12(7)9-3-4-10-11(5-9)16-6-15-10/h3-5,7-8,12H,6H2,1-2H3/t7-,8-,12-/m0/s1 |
| Smiles | C[C@H]1[C@@H](C(=O)O[C@@H]1C2=CC3=C(C=C2)OCO3)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Austrobaileya Scandens (Plant) Rel Props:Source_db:cmaup_ingredients