(3R*,4S*,5S*)-3-Acetoxy-5-hydroxyhexan-4
PubChem CID: 101683182
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| Compound Synonyms | (3R*,4S*,5S*)-3-Acetoxy-5-hydroxyhexan-4, CHEBI:199188, [(2S,3R)-2-[(1S)-1-hydroxyethyl]-5-oxooxolan-3-yl] acetate |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 225.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(2S,3R)-2-[(1S)-1-hydroxyethyl]-5-oxooxolan-3-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | -0.4 |
| Molecular Formula | C8H12O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DBLLZDYDAFRZEE-SJIRYBADSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.805 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.517 |
| Compound Name | (3R*,4S*,5S*)-3-Acetoxy-5-hydroxyhexan-4 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 188.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 188.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 188.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.5504098 |
| Inchi | InChI=1S/C8H12O5/c1-4(9)8-6(12-5(2)10)3-7(11)13-8/h4,6,8-9H,3H2,1-2H3/t4-,6+,8-/m0/s1 |
| Smiles | C[C@@H]([C@H]1[C@@H](CC(=O)O1)OC(=O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vigna Angularis (Plant) Rel Props:Source_db:cmaup_ingredients