3-beta-D-Glucopyranosyloxy-2-butanol
PubChem CID: 127027
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| Compound Synonyms | 3-beta-D-Glucopyranosyloxy-2-butanol, 146763-54-4, 3-Gpxbt, 3-Glucopyranosyloxy-butanol-2, beta-D-Glucopyranoside, 2-hydroxy-1-methylpropyl, DTXSID70932905, 3-Hydroxybutan-2-yl hexopyranoside, (2R,3R,4S,5S,6R)-2-(3-hydroxybutan-2-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol, butane-2,3-diol 2-O-beta-d-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 237.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-(3-hydroxybutan-2-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -1.9 |
| Is Pains | False |
| Molecular Formula | C10H20O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZLXYJEYKAQYNPV-OEUNVOOHSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 4.0 |
| Compound Name | 3-beta-D-Glucopyranosyloxy-2-butanol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 252.121 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 252.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 252.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.41606940000000026 |
| Inchi | InChI=1S/C10H20O7/c1-4(12)5(2)16-10-9(15)8(14)7(13)6(3-11)17-10/h4-15H,3H2,1-2H3/t4?,5?,6-,7-,8+,9-,10-/m1/s1 |
| Smiles | CC(C(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients