(3-Hydroxyphenyl)methyl beta-D-glucopyranoside
PubChem CID: 91611306
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| Compound Synonyms | 143995-98-6, DTXSID701263406, (3-Hydroxyphenyl)methyl beta-D-glucopyranoside, (3-Hydroxyphenyl)methyl I(2)-D-glucopyranoside, (2R,3R,4S,5S,6R)-2-((3-hydroxybenzyl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol |
|---|---|
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(3-hydroxyphenyl)methoxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Molecular Formula | C13H18O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PNRKIXSZTUCIJN-UJPOAAIJSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -0.486 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.427 |
| Compound Name | (3-Hydroxyphenyl)methyl beta-D-glucopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 286.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9051359999999997 |
| Inchi | InChI=1S/C13H18O7/c14-5-9-10(16)11(17)12(18)13(20-9)19-6-7-2-1-3-8(15)4-7/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1 |
| Smiles | C1=CC(=CC(=C1)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Swertia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients