rel-(2R，3R，4S)-2-(Hydroxymethyl)tetrahydrofuran-3，4-diol - ≥98% , CAS No.491-19-0

CAS: 491-19-0 Cat. No.: R698474 EC Number: 258-560-9

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1C(C(C(O1)CO)O)O
• IUPAC Name: (2R,3R,4S)-2-(hydroxymethyl)oxolane-3,4-diol
• InChIKey: KZVAAIRBJJYZOW-VPENINKCSA-N
• INCHI: 1S/C5H10O4/c6-1-4-5(8)3(7)2-9-4/h3-8H,1-2H2/t3-,4+,5+/m0/s1
• Isomeric SMILES: C1[C@@H]([C@H]([C@H](O1)CO)O)O
• Alternate CAS: 53448-53-6,491-19-0
• MeSH Entry Terms: (D)-isomer of 1,4-anhydroxylitol;1,4-anhydro-D-xylitol;1,4-anhydroxylitol
• Reaxy-Rn: 1923415
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1923415&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Monosaccharides
• Direct Parent: Pentoses
• Alternative Parents: Tetrahydrofurans Secondary alcohols Oxacyclic compounds Dialkyl ethers Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Pentose monosaccharide - Tetrahydrofuran - Secondary alcohol - Oxacycle - Organoheterocyclic compound - Ether - Dialkyl ether - Hydrocarbon derivative - Primary alcohol - Alcohol - Aliphatic heteromonocyclic compound
• Description: 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: 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: 134.130 g/mol
• XLogP3: -1.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 134.058 Da
• Monoisotopic Mass: 134.058 Da
• Topological Polar Surface Area: 69.900 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 95.000
• 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