2-Hexenyl-beta-glucopyranoside
PubChem CID: 6450053
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| Compound Synonyms | 2-Hexenyl-beta-glucopyranoside, 117017-90-0, 2-Hexenyl-beta-D-glucopyranoside (E), (2R,3R,4S,5S,6R)-2-[(E)-hex-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, beta-D-Glucopyranoside, 2-hexenyl, (E)-, (2R,3R,4S,5S,6R)-2-((E)-hex-2-enoxy)-6-(hydroxymethyl)oxane-3,4,5-triol, DTXSID801349297, (e)-2-hexenyl beta-d-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 257.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(E)-hex-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | -0.3 |
| Molecular Formula | C12H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GZDNGWOBFHUEOM-BLYUPUKHSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -1.274 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.117 |
| Compound Name | 2-Hexenyl-beta-glucopyranoside |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 262.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 262.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.8560723999999996 |
| Inchi | InChI=1S/C12H22O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h4-5,8-16H,2-3,6-7H2,1H3/b5-4+/t8-,9-,10+,11-,12-/m1/s1 |
| Smiles | CCC/C=C/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calodendrum Capense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Croton Caudatus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Elaeocarpus Fuscoides (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Jacobaea Adonidifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Macaranga Tanarius (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Meconopsis Horridula (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Stevia Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Swartzia Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Vitex Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients