Methyl 4-O-acetyl-2,3-di-O-methyl-alpha-D-xylopyranoside
PubChem CID: 22214449
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| Compound Synonyms | OKSHEFLCAPNCDG-RGOKHQFPSA-N, Methyl 4-O-acetyl-2,3-di-O-methylpentopyranoside #, Methyl 4-O-acetyl-2,3-di-O-methyl-.alpha.-D-xylopyranoside |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CO[C@H][C@@H]CO[C@@H][C@@H]6OC)))OC)))))OC=O)C |
| 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 | 231.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3R,4S,5R,6S)-4,5,6-trimethoxyoxan-3-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18O6 |
| Scaffold Graph Node Bond Level | C1CCOCC1 |
| Inchi Key | OKSHEFLCAPNCDG-RGOKHQFPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | methyl 4-o-acetyl-2,3-di-o-methyl-à-d-xylopyranoside |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)OC, COC, CO[C@@H](C)OC |
| Compound Name | Methyl 4-O-acetyl-2,3-di-O-methyl-alpha-D-xylopyranoside |
| Exact Mass | 234.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 234.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H18O6/c1-6(11)16-7-5-15-10(14-4)9(13-3)8(7)12-2/h7-10H,5H2,1-4H3/t7-,8+,9-,10+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1CO[C@@H]([C@@H]([C@H]1OC)OC)OC |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Marsilea Quadrifolia (Plant) Rel Props:Reference:ISBN:9770972795006