Dimethyl 4-O-methylhexopyranosiduronate
PubChem CID: 14392981
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| Compound Synonyms | VRQGSFPALWCJBE-RQYWWVFRSA-N, Dimethyl 4-O-methylhexopyranosiduronate #, Methyl(methyl 4-O-methyl-.alpha.-d-mannopyranoside)uronate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 94.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CO[C@H]O[C@H]C=O)OC)))[C@H][C@@H][C@H]6O))O))OC |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCOCC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 244.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (2S,3S,4R,5R,6S)-4,5-dihydroxy-3,6-dimethoxyoxane-2-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H16O7 |
| Scaffold Graph Node Bond Level | C1CCOCC1 |
| Inchi Key | VRQGSFPALWCJBE-RQYWWVFRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | methyl(4-o-methyl-alpha-d-mannopyranoside)uronate |
| Esol Class | Very soluble |
| Functional Groups | CO, COC, COC(C)=O, CO[C@H](C)OC |
| Compound Name | Dimethyl 4-O-methylhexopyranosiduronate |
| Exact Mass | 236.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 236.22 |
| 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/C9H16O7/c1-13-6-4(10)5(11)9(15-3)16-7(6)8(12)14-2/h4-7,9-11H,1-3H3/t4-,5-,6+,7+,9+/m1/s1 |
| Smiles | CO[C@H]1[C@@H]([C@H]([C@H](O[C@@H]1C(=O)OC)OC)O)O |
| Np Classifier Biosynthetic Pathway | Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
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FOUND_INto/from Nerium Oleander (Plant) Rel Props:Reference:ISBN:9770972795006