Benzoyl-beta-D-glucoside - ≥97% , CAS No.21056-52-0

CAS: 21056-52-0 Cat. No.: B1274296 PubChem CID: 12314096

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)C(=O)OC2C(C(C(C(O2)CO)O)O)O
• IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate
• InChIKey: LVFCLUMIBMHAFL-HMUNZLOLSA-N
• INCHI: 1S/C13H16O7/c14-6-8-9(15)10(16)11(17)13(19-8)20-12(18)7-4-2-1-3-5-7/h1-5,8-11,13-17H,6H2/t8-,9-,10+,11-,13+/m1/s1
• Isómeros SMILES: C1=CC=C(C=C1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
• CAS alternativo: 21056-52-0
• PubChem CID: 12314096

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Monosaccharides
          • Level6 Hexoses

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Monosaccharides
• Direct Parent: Hexoses
• Alternative Parents: Benzoic acid esters Benzoyl derivatives Oxanes Secondary alcohols Carboxylic acid esters Polyols Oxacyclic compounds Monocarboxylic acids and derivatives Acetals Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Hexose monosaccharide - Benzoate ester - Benzoic acid or derivatives - Benzoyl - Monocyclic benzene moiety - Oxane - Benzenoid - Carboxylic acid ester - Secondary alcohol - Polyol - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Carboxylic acid derivative - Oxacycle - Acetal - Alcohol - Hydrocarbon derivative - Organic oxide - Primary alcohol - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.
• 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

Propiedades químicas y físicas

• Peso molecular: 284.260 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 284.09 Da
• Monoisotopic Mass: 284.09 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 329.000
• 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