(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-olate
PubChem CID: 101258175
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCCC2)CC1 |
| Np Classifier Class | Disaccharides |
| Deep Smiles | O[C@@H]CO[C@H][C@@H][C@H]6O))O))OC[C@H]O[C@@H][O-])[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(COC2CCCCO2)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 341.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-olate |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H19O10- |
| Scaffold Graph Node Bond Level | C1CCC(COC2CCCCO2)OC1 |
| Inchi Key | YBSCVLRCDBYLGD-IGQSMMPPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 6-o-β-d-xylopyranosyl-β-d-glucopyranoside |
| Esol Class | Highly soluble |
| Functional Groups | CO, CO[C@@H](C)OC, CO[C@H](C)[O-] |
| Compound Name | (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-olate |
| Exact Mass | 311.098 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 311.098 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 311.26 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H19O10/c12-3-1-19-11(9(17)5(3)13)20-2-4-6(14)7(15)8(16)10(18)21-4/h3-17H,1-2H2/q-1/t3-,4-,5+,6-,7+,8-,9-,10-,11+/m1/s1 |
| Smiles | C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)[O-])O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Saccharides |
- 1. Outgoing r'ship
FOUND_INto/from Rosa Damascena (Plant) Rel Props:Reference:ISBN:9788172363178