ethyl (2S,5R,6R)-5,6-dihydroxy-6-methyl-4-oxooxane-2-carboxylate
PubChem CID: 163060218
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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 (2S,5R,6R)-5,6-dihydroxy-6-methyl-4-oxooxane-2-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | -1.0 |
| Molecular Formula | C9H14O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RDJFMOKLERHSRJ-LKEWCRSYSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -0.891 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.946 |
| Compound Name | ethyl (2S,5R,6R)-5,6-dihydroxy-6-methyl-4-oxooxane-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| 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 | -0.34597099999999986 |
| Inchi | InChI=1S/C9H14O6/c1-3-14-8(12)6-4-5(10)7(11)9(2,13)15-6/h6-7,11,13H,3-4H2,1-2H3/t6-,7+,9+/m0/s1 |
| Smiles | CCOC(=O)[C@@H]1CC(=O)[C@H]([C@](O1)(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