ethyl (2R,5S)-5-hydroxy-5-[(1S)-1-hydroxyethyl]-4-oxooxolane-2-carboxylate
PubChem CID: 162941933
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| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 276.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | ethyl (2R,5S)-5-hydroxy-5-[(1S)-1-hydroxyethyl]-4-oxooxolane-2-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | -0.5 |
| Molecular Formula | C9H14O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CVBPSUAJSKDJNU-MYINAIGISA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -1.026 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.237 |
| Compound Name | ethyl (2R,5S)-5-hydroxy-5-[(1S)-1-hydroxyethyl]-4-oxooxolane-2-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 218.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 218.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6264709999999999 |
| Inchi | InChI=1S/C9H14O6/c1-3-14-8(12)6-4-7(11)9(13,15-6)5(2)10/h5-6,10,13H,3-4H2,1-2H3/t5-,6+,9-/m0/s1 |
| Smiles | CCOC(=O)[C@H]1CC(=O)[C@@](O1)([C@H](C)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vaccaria Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients