[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] benzoate
PubChem CID: 117722873
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| Compound Synonyms | SCHEMBL16271189 |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 314.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] benzoate |
| Prediction Hob | 1.0 |
| Xlogp | -1.2 |
| Molecular Formula | C13H16O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VKUVHQLMDOUYND-QCNOEVLYSA-N |
| Fcsp3 | 0.3846153846153846 |
| Logs | -1.164 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.259 |
| Compound Name | [(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 284.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 284.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.5404367999999998 |
| Inchi | InChI=1S/C13H16O7/c14-6-9(15)11(17)12(18)10(16)7-20-13(19)8-4-2-1-3-5-8/h1-6,9-12,15-18H,7H2/t9-,10+,11+,12-/m0/s1 |
| Smiles | C1=CC=C(C=C1)C(=O)OC[C@H]([C@@H]([C@@H]([C@H](C=O)O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vaccinium Oxycoccos (Plant) Rel Props:Source_db:cmaup_ingredients