(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3-methylbutoxy)oxane-3,4,5-triol
PubChem CID: 10848285
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| Compound Synonyms | Isopentyl b-D-glucoside, 120671-07-0, (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3-methylbutoxy)oxane-3,4,5-triol, 3-Methylbutyl beta-D-glucopyranoside, AKOS040736168 |
|---|---|
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 222.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3-methylbutoxy)oxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | -0.5 |
| Molecular Formula | C11H22O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PPOCTRFLRHRTTR-KAMPLNKDSA-N |
| Fcsp3 | 1.0 |
| Logs | -1.775 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.885 |
| Compound Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3-methylbutoxy)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 250.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 250.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.5137041999999998 |
| Inchi | InChI=1S/C11H22O6/c1-6(2)3-4-16-11-10(15)9(14)8(13)7(5-12)17-11/h6-15H,3-5H2,1-2H3/t7-,8-,9+,10-,11-/m1/s1 |
| Smiles | CC(C)CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carum Carvi (Plant) Rel Props:Source_db:cmaup_ingredients