2-Phenylethyl D-glucopyranoside
PubChem CID: 11044282
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| Compound Synonyms | 2-phenylethyl beta-D-glucopyranoside, SCHEMBL4453793, 2-Phenylethyl D-glucopyranoside, CHEBI:177827, (2R,3S,4S,5R)-2-(hydroxymethyl)-6-(2-phenylethoxy)oxane-3,4,5-triol |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | MLRIJUWUQTVDQE-RQICVUQASA-N |
| Fcsp3 | 0.5714285714285714 |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 20.0 |
| Compound Name | 2-Phenylethyl D-glucopyranoside |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 284.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.126 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 281.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 284.3 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,3S,4S,5R)-2-(hydroxymethyl)-6-(2-phenylethoxy)oxane-3,4,5-triol |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -1.0600095999999999 |
| Inchi | InChI=1S/C14H20O6/c15-8-10-11(16)12(17)13(18)14(20-10)19-7-6-9-4-2-1-3-5-9/h1-5,10-18H,6-8H2/t10-,11-,12+,13-,14?/m1/s1 |
| Smiles | C1=CC=C(C=C1)CCOC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Xlogp | -0.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C14H20O6 |
- 1. Outgoing r'ship
FOUND_INto/from Buddleja Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Sedum Sarmentosum (Plant) Rel Props:Source_db:cmaup_ingredients