Diflunisal glucuronide ether - ≥95% , CAS No.58446-29-0

CAS: 58446-29-0 Cat. No.: D934875 Formula: C₁₉H₁₆F₂O₉ Molecular Weight: 426.300

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1C2=C(C=C(C=C2)F)F)C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[2-carboxy-4-(2,4-difluorophenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• InChIKey: RBZXVQOCMCPTHC-KSPMYQCISA-N
• INCHI: 1S/C19H16F2O9/c20-8-2-3-9(11(21)6-8)7-1-4-12(10(5-7)17(25)26)29-19-15(24)13(22)14(23)16(30-19)18(27)28/h1-6,13-16,19,22-24H,(H,25,26)(H,27,28)/t13-,14-,15+,16-,19+/m0/s1
• Molecular Weight: 426.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Glycosyl compounds
          • Level6 Phenolic glycosides

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: Phenolic glycosides
• Alternative Parents: Fatty acyl glycosides of mono- and disaccharides O-glucuronides Alkyl glycosides Biphenyls and derivatives Hexoses O-glycosyl compounds Benzoic acids Phenoxy compounds Phenol ethers Benzoyl derivatives Beta hydroxy acids and derivatives Fluorobenzenes Aryl fluorides Oxanes Dicarboxylic acids and derivatives Pyrans Secondary alcohols Carboxylic acids Acetals Polyols Oxacyclic compounds Carbonyl compounds Organic oxides Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenolic glycoside - Fatty acyl glycoside - Fatty acyl glycoside of mono- or disaccharide - 1-o-glucuronide - O-glucuronide - Glucuronic acid or derivatives - Alkyl glycoside - Biphenyl - Hexose monosaccharide - O-glycosyl compound - Benzoic acid or derivatives - Benzoic acid - Phenoxy compound - Benzoyl - Phenol ether - Beta-hydroxy acid - Fluorobenzene - Halobenzene - Monocyclic benzene moiety - Fatty acyl - Aryl halide - Dicarboxylic acid or derivatives - Benzenoid - Aryl fluoride - Pyran - Monosaccharide - Hydroxy acid - Oxane - Secondary alcohol - Oxacycle - Carboxylic acid derivative - Carboxylic acid - Polyol - Acetal - Organoheterocyclic compound - Organohalogen compound - Hydrocarbon derivative - Carbonyl group - Alcohol - Organic oxide - Organofluoride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
• 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

• Molecular Weight: 426.300 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 5
• Exact Mass: 426.076 Da
• Monoisotopic Mass: 426.076 Da
• Topological Polar Surface Area: 154.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 635.000
• 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