Ethyl Beta-D-Galactopyranoside
PubChem CID: 5317246
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| Compound Synonyms | 18997-88-1, ETHYLBETA-D-GALACTOPYRANOSIDE, Ethyl Beta-D-Galactopyranoside, (2R,3R,4S,5R,6R)-2-Ethoxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol, (2R,3R,4S,5R,6R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol, Ethyl b-D-galactopyranoside, SCHEMBL2446113, CHEMBL4066285, WYUFTYLVLQZQNH-DWOUCZDBSA-N, FE138126, Ethyl ?-D-galactoside, Ethyl ?-galactoside, Q27459938, ethyl beta-D-galactoside, ethyl D-galactoside, ethyl galactoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CCO[C@@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCOCC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 175.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3R,4S,5R,6R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H16O6 |
| Scaffold Graph Node Bond Level | C1CCOCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WYUFTYLVLQZQNH-DWOUCZDBSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -0.234 |
| Rotatable Bond Count | 3.0 |
| Logd | -1.791 |
| Synonyms | ethyl-beta-d-galactopyranoside |
| Esol Class | Highly soluble |
| Functional Groups | CO, CO[C@@H](C)OC |
| Compound Name | Ethyl Beta-D-Galactopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 208.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 208.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | 0.5034979999999998 |
| Inchi | InChI=1S/C8H16O6/c1-2-13-8-7(12)6(11)5(10)4(3-9)14-8/h4-12H,2-3H2,1H3/t4-,5+,6+,7-,8-/m1/s1 |
| Smiles | CCO[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 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Trigonella Balansae (Plant) Rel Props:Reference:ISBN:9788185042084