Ethyl 2,3,4-Tri-O-acetyl-β-D-glucuronide Methyl Ester - ≥98% , CAS No.77392-66-6

CAS: 77392-66-6 Cat. No.: E292244 Molecular Weight: 362.33 PubChem CID: 45035766

GRADE & PURITY ≥98%

Synonyms

77392-66-6|methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-ethoxyoxane-2-carboxylate|Ethyl methyl 2,3,4-tri-O-acetyl-beta-D-glucopyranosiduronate|Ethyl 2,3,4-tri-O-acetyl-|A-D-glucuronide methyl ester|Ethyl 2,3,4-Tri-O-acetyl-beta-D-glucuronide, Methyl Ester

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

77392-66-6 | methyl (2S, 3S, 4S, 5R, 6R)-3, 4, 5-triacetyloxy-6-ethoxyoxane-2-carboxylate | Ethyl methyl 2, 3, 4-tri-O-acetyl-beta-D-glucopyranosiduronate | Ethyl 2, 3, 4-tri-O-acetyl- | A-D-glucuronide methyl ester | Ethyl 2, 3, 4-Tri-O-acetyl-beta-D-glucuronide, Methyl Ester

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488201116
• Canonical Smiles: CCOC1C(C(C(C(O1)C(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C
• IUPAC Name: methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-ethoxyoxane-2-carboxylate
• InChIKey: CWYBDXQVVNLNJG-XOBFJNJYSA-N
• INCHI: 1S/C15H22O10/c1-6-21-15-13(24-9(4)18)11(23-8(3)17)10(22-7(2)16)12(25-15)14(19)20-5/h10-13,15H,6H2,1-5H3/t10-,11-,12-,13+,15+/m0/s1
• Isomeric SMILES: CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C
• PubChem CID: 45035766
• Molecular Weight: 362.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Sugar acids and derivatives
          • Level6 Glucuronic acid derivatives
            • Level7 Glucuronides
              • Level8 O-glucuronides

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Sugar acids and derivatives - Glucuronic acid derivatives - Glucuronides
• Direct Parent: O-glucuronides
• Alternative Parents: Tetracarboxylic acids and derivatives O-glycosyl compounds Pyrans Oxanes Monosaccharides Methyl esters Oxacyclic compounds Acetals Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 1-o-glucuronide - O-glucuronide - Tetracarboxylic acid or derivatives - Glycosyl compound - O-glycosyl compound - Monosaccharide - Pyran - Oxane - Methyl ester - Carboxylic acid ester - Organoheterocyclic compound - Oxacycle - Carboxylic acid derivative - Acetal - Hydrocarbon derivative - Organic oxide - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: soluble in Chloroform, Methanol
• Melt Point(°C): 102-103°C (lit.)
• Molecular Weight: 362.330 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 10
• Exact Mass: 362.121 Da
• Monoisotopic Mass: 362.121 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 516.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1