ethyl (3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate
PubChem CID: 163015628
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| Topological Polar Surface Area | 126.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | ethyl (3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate |
| Prediction Hob | 1.0 |
| Xlogp | -1.4 |
| Molecular Formula | C12H22O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HEBPYQNXDMDRKR-RYZJKLBQSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -0.39 |
| Rotatable Bond Count | 7.0 |
| Logd | -1.128 |
| Compound Name | ethyl (3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 294.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 294.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.06993999999999995 |
| Inchi | InChI=1S/C12H22O8/c1-3-18-8(14)4-6(2)19-12-11(17)10(16)9(15)7(5-13)20-12/h6-7,9-13,15-17H,3-5H2,1-2H3/t6-,7+,9+,10-,11+,12+/m0/s1 |
| Smiles | CCOC(=O)C[C@H](C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Anomala (Plant) Rel Props:Source_db:cmaup_ingredients