1,6-Di-O-acetyl-2,3,4-tri-O-benzyl-D-glucopyranose , CAS No.59433-13-5

CAS: 59433-13-5 Cat. No.: D961707 Peso molecular: 534.6 PubChem CID: 10885978

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC(=O)OCC1C(C(C(C(O1)OC(=O)C)OCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4
• IUPAC Name: [(2R,3R,4S,5R)-6-acetyloxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
• InChIKey: IFCAMEQHKHEHBS-JCLUOYIWSA-N
• INCHI: 1S/C31H34O8/c1-22(32)34-21-27-28(35-18-24-12-6-3-7-13-24)29(36-19-25-14-8-4-9-15-25)30(31(39-27)38-23(2)33)37-20-26-16-10-5-11-17-26/h3-17,27-31H,18-21H2,1-2H3/t27-,28-,29+,30-,31?/m1/s1
• Isómeros SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H](C(O1)OC(=O)C)OCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4
• PubChem CID: 10885978
• Peso molecular: 534.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzylethers
• Alternative Parents: Oxanes Monosaccharides Dicarboxylic acids and derivatives Carboxylic acid esters Oxacyclic compounds Dialkyl ethers Acetals Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzylether - Dicarboxylic acid or derivatives - Monosaccharide - Oxane - Carboxylic acid ester - Acetal - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).
• 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: 534.600 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 14
• Exact Mass: 534.225 Da
• Monoisotopic Mass: 534.225 Da
• Topological Polar Surface Area: 89.500 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 726.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1