1,3,5-tri-O-benzoyl-alpha-L-ribofuranose - ≥95% , CAS No.171866-30-1

CAS: 171866-30-1 Cat. No.: T1308024 PubChem CID: 11048843

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C(=O)OCC2C(C(C(O2)OC(=O)C3=CC=CC=C3)O)OC(=O)C4=CC=CC=C4
• IUPAC Name: [(2S,3R,4S,5S)-3,5-dibenzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate
• InChIKey: HUHVPBKTTFVAQF-YGWSKSRPSA-N
• INCHI: 1S/C26H22O8/c27-21-22(33-24(29)18-12-6-2-7-13-18)20(16-31-23(28)17-10-4-1-5-11-17)32-26(21)34-25(30)19-14-8-3-9-15-19/h1-15,20-22,26-27H,16H2/t20-,21-,22-,26-/m0/s1
• Isomeric SMILES: C1=CC=C(C=C1)C(=O)OC[C@H]2[C@@H]([C@@H]([C@@H](O2)OC(=O)C3=CC=CC=C3)O)OC(=O)C4=CC=CC=C4
• PubChem CID: 11048843

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Pentoses Tricarboxylic acids and derivatives Benzoyl derivatives Oxolanes Secondary alcohols Carboxylic acid esters Oxacyclic compounds Acetals Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoate ester - Pentose monosaccharide - Tricarboxylic acid or derivatives - Benzoyl - Monosaccharide - Oxolane - Secondary alcohol - Carboxylic acid ester - Oxacycle - Acetal - Carboxylic acid derivative - Organoheterocyclic compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic 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

Chemical and Physical Properties

• Molecular Weight: 462.400 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 10
• Exact Mass: 462.131 Da
• Monoisotopic Mass: 462.131 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 691.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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