Isopropyl beta-D-glucopyranoside
PubChem CID: 21572943
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| Compound Synonyms | ISOPROPYL BETA-D-GLUCOPYRANOSIDE, 5391-17-3, Isopropylbeta-D-glucopyranoside, CHEBI:70481, (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol, (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(propan-2-yloxy)oxane-3,4,5-triol, isopropyl glucoside, Glucopyranoside, isopropyl, SCHEMBL7085223, CHEMBL3326714, DTXSID301311314, 1-O-isopropyl-beta-D-glucopyranoside, NCGC00385519-01, FI152923, Q27138816 |
|---|---|
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 197.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P10253 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | -1.4 |
| Molecular Formula | C9H18O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UOEFDXYUEPHESS-SYHAXYEDSA-N |
| Fcsp3 | 1.0 |
| Logs | -0.056 |
| Rotatable Bond Count | 3.0 |
| Logd | -1.442 |
| Compound Name | Isopropyl beta-D-glucopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 222.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 222.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.1456305999999999 |
| Inchi | InChI=1S/C9H18O6/c1-4(2)14-9-8(13)7(12)6(11)5(3-10)15-9/h4-13H,3H2,1-2H3/t5-,6-,7+,8-,9-/m1/s1 |
| Smiles | CC(C)O[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 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Hystrix (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Piper Retrofractum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all