CID 9981337
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Basic information
- CAS
18486-38-9- Standard SMILES
COC(=O)[C@H]1O[C@@H](OC)[C@H](O)[C@@H](O)[C@@H]1O- InChIKey
DCXMXXNUXSBWDI-UQGZVRACSA-N- Molecular formula
- C8H14O7
- Average molar mass
- 222.19 g/mol
- Monoisotopic mass
- 222.07395278
Names & identifiers
- Preferred name
- CID 9981337
- IUPAC
- methyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate
- English name
- 1-O-Methyl-β-D-glucuronide Methyl Ester
- Molecular formula
- C8H14O7
- Molecular weight
- 222.19
Names & synonyms
18486-38-9Methyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate1-O-Methyl-β-D-glucuronide Methyl Ester1-O-Methyl-beta-D-glucuronide Methyl Esterβ-D-Glucopyranosiduronic acid, methyl, methyl ester
Database identifiers
- CAS
18486-38-9- PubChem CID
- 9981337
Properties
Computed structural propertiesFilling in
- XLogP
- -1.5
- Topological polar surface area
- 105 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 231
Physicochemical properties
- Boiling point
- 361.6 · 361.6±42.0 °C(Predicted)
- Density
- 1.44 · 1.44±0.1 g/cm3(Predicted)
- solubility
- soluble in Water
- pka
- 12.67 · 12.67±0.70(Predicted)
- form
- Solid
- color
- White to Off-White
Chemistry & industry
Applications
Uses1-O-Methyl-β-D-glucuronide Methyl Ester is a carbohydrate derivative used in various synthesis of pharmaceutical significant compounds.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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