3-O-Benzyl-beta-D-glucose , CAS No.97590-76-6

CAS: 97590-76-6 Cat. No.: O970455 Peso molecular: 270.280 Número EC: EINECS307-256-5

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)CO[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O)CO)O
• IUPAC Name: (2R,3R,4S,5R,6R)-6-(hydroxymethyl)-4-phenylmethoxyoxane-2,3,5-triol
• InChIKey: FYEFQDXXKFUMOJ-NJMOYASZSA-N
• INCHI: 1S/C13H18O6/c14-6-9-10(15)12(11(16)13(17)19-9)18-7-8-4-2-1-3-5-8/h1-5,9-17H,6-7H2/t9-,10-,11-,12+,13-/m1/s1
• Peso molecular: 270.280

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: Benzylethers Oxanes Secondary alcohols Hemiacetals Polyols Oxacyclic compounds Dialkyl ethers Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Hexose monosaccharide - Benzylether - Monocyclic benzene moiety - Oxane - Benzenoid - Hemiacetal - Secondary alcohol - Polyol - Oxacycle - Ether - Dialkyl ether - Organoheterocyclic compound - Primary alcohol - Hydrocarbon derivative - 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: 270.280 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 270.11 Da
• Monoisotopic Mass: 270.11 Da
• Topological Polar Surface Area: 99.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 268.000
• 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