2-(beta-d-Glucopyranosyl)-3-isoxazolin-5-one
PubChem CID: 73292443
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| Compound Synonyms | 2-(beta-d-glucopyranosyl)-3-isoxazolin-5-one |
|---|---|
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 333.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2-oxazol-5-one |
| Prediction Hob | 1.0 |
| Xlogp | -1.7 |
| Molecular Formula | C9H13NO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZZWGHMOTCPPILL-DDIGBBAMSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -0.045 |
| Rotatable Bond Count | 2.0 |
| Logd | -1.941 |
| Compound Name | 2-(beta-d-Glucopyranosyl)-3-isoxazolin-5-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 247.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 247.069 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 247.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0677056588235292 |
| Inchi | InChI=1S/C9H13NO7/c11-3-4-6(13)7(14)8(15)9(16-4)10-2-1-5(12)17-10/h1-2,4,6-9,11,13-15H,3H2/t4-,6-,7+,8-,9-/m1/s1 |
| Smiles | C1=CN(OC1=O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clausena Harmandiana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tournefortia Sarmentosa (Plant) Rel Props:Source_db:cmaup_ingredients