(2R,3R,4S,5S,6R)-2-(furan-3-ylmethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 3086224
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| Compound Synonyms | beta-Furfuryl-beta-glucoside, 3-Furfuryl-beta-glucoside, 86425-28-7, (2R,3R,4S,5S,6R)-2-(furan-3-ylmethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol, (Furan-3-yl)methyl hexopyranoside, DTXSID201006825 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCC2)CC1 |
| Deep Smiles | OC[C@H]O[C@@H]OCccocc5)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OCC2CCOC2)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 262.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-(furan-3-ylmethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H16O7 |
| Scaffold Graph Node Bond Level | c1cc(COC2CCCCO2)co1 |
| Inchi Key | SPFOGLIFWSAONR-KAMPLNKDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | beta-furfuryl-beta-glucoside |
| Esol Class | Very soluble |
| Functional Groups | CO, CO[C@@H](C)OC, coc |
| Compound Name | (2R,3R,4S,5S,6R)-2-(furan-3-ylmethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol |
| Exact Mass | 260.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 260.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H16O7/c12-3-7-8(13)9(14)10(15)11(18-7)17-5-6-1-2-16-4-6/h1-2,4,7-15H,3,5H2/t7-,8-,9+,10-,11-/m1/s1 |
| Smiles | C1=COC=C1CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Vigna Radiata (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/1830307