(3R，4R，5S)-3，4-Dihydroxy-5-(hydroxymethyl)dihydrofuran-2(3H)-one - ≥98% , CAS No.51532-86-6

CAS: 51532-86-6 Cat. No.: D696234 Peso molecular: 148.11

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C(C1C(C(C(=O)O1)O)O)O
• IUPAC Name: (3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-one
• InChIKey: CUOKHACJLGPRHD-YVZJFKFKSA-N
• INCHI: 1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3-,4+/m0/s1
• Isómeros SMILES: C([C@H]1[C@@H]([C@H](C(=O)O1)O)O)O
• Peso molecular: 148.11
• Reaxy-Rn: 25849247
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25849247&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Monosaccharides
• Direct Parent: Pentoses
• Alternative Parents: Gamma butyrolactones Tetrahydrofurans Secondary alcohols Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Pentose monosaccharide - Gamma butyrolactone - Tetrahydrofuran - Carboxylic acid ester - Lactone - Secondary alcohol - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Primary alcohol - Hydrocarbon derivative - Organic oxide - Alcohol - Carbonyl group - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms.
• External Descriptors: arabinono-1,4-lactone

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: 148.110 g/mol
• XLogP3: -1.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 148.037 Da
• Monoisotopic Mass: 148.037 Da
• Topological Polar Surface Area: 87.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 145.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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