Allyl D-Glucuronate , CAS No.2416018-34-1

CAS: 2416018-34-1 Cat. No.: A1225523 분자식: C₉H₁₄O₇ 분자량: 234.2

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Specifications

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이름과 식별자

• 정식 스마일: C=CCOC(=O)[C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O
• IUPAC Name: prop-2-enyl (2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
• InChIKey: HYPHSXHTCHCXAT-YTWDBIDXSA-N
• INCHI: 1S/C9H14O7/c1-2-3-15-9(14)7-5(11)4(10)6(12)8(13)16-7/h2,4-8,10-13H,1,3H2/t4-,5-,6+,7-,8?/m0/s1
• 분자량: 234.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 분류 Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Sugar acids and derivatives
          • Level6 Glucuronic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Sugar acids and derivatives
• Direct Parent: Glucuronic acid derivatives
• Alternative Parents: Beta hydroxy acids and derivatives Pyrans Oxanes Monosaccharides Secondary alcohols Hemiacetals Carboxylic acid esters Polyols Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Glucuronic acid or derivatives - Beta-hydroxy acid - Pyran - Hydroxy acid - Oxane - Monosaccharide - Carboxylic acid ester - Hemiacetal - Secondary alcohol - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Polyol - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Carbonyl group - Alcohol - Aliphatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as glucuronic acid derivatives. These are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid.
• 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

화학 및 물리적 특성

• 분자량: 234.200 g/mol
• XLogP3: -1.400
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 234.074 Da
• Monoisotopic Mass: 234.074 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 267.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1