Phenyl4,6-O-benzylidene-1-thio-beta-D-glucopyranoside - ≥97% , CAS No.71676-30-7

CAS: 71676-30-7 Cat. No.: P930257 PubChem CID: 14332348

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1C2C(C(C(C(O2)SC3=CC=CC=C3)O)O)OC(O1)C4=CC=CC=C4
• IUPAC Name: (4aR,6S,7R,8R,8aS)-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
• InChIKey: BDNIQCYVYFGHSI-LELVVPQVSA-N
• INCHI: 1S/C19H20O5S/c20-15-16(21)19(25-13-9-5-2-6-10-13)23-14-11-22-18(24-17(14)15)12-7-3-1-4-8-12/h1-10,14-21H,11H2/t14-,15-,16-,17-,18?,19+/m1/s1
• Isómeros SMILES: C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)SC3=CC=CC=C3)O)O)OC(O1)C4=CC=CC=C4
• PubChem CID: 14332348

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Glycosyl compounds
          • Level6 Thioglycosides

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: Thioglycosides
• Alternative Parents: Pyranodioxins Aryl thioethers Oxanes Monosaccharides Benzene and substituted derivatives 1,3-dioxanes Monothioacetals Secondary alcohols 1,2-diols Sulfenyl compounds Oxacyclic compounds Acetals Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: S-glycosyl compound - Pyranodioxin - Aryl thioether - Meta-dioxane - Monocyclic benzene moiety - Benzenoid - Monosaccharide - Oxane - Monothioacetal - 1,2-diol - Secondary alcohol - Oxacycle - Acetal - Organoheterocyclic compound - Sulfenyl compound - Hydrocarbon derivative - Alcohol - Organosulfur compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as thioglycosides. These are glycoside in which a sugar group is bonded through one carbon to another group via a S-glycosidic bond.
• 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: 360.400 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 360.103 Da
• Monoisotopic Mass: 360.103 Da
• Topological Polar Surface Area: 93.500 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 424.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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