Phloracetophenone 4'-O-glucoside - ≥98% , CAS No.5027-30-5

CAS: 5027-30-5 Cat. No.: P935363 PubChem CID: 23928130

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: CC(=O)C1=C(C=C(C=C1O)OC2C(C(C(C(O2)CO)O)O)O)O
• IUPAC Name: 1-[2,6-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
• InChIKey: ARYSAKCPIBLSDO-RGCYKPLRSA-N
• INCHI: 1S/C14H18O9/c1-5(16)10-7(17)2-6(3-8(10)18)22-14-13(21)12(20)11(19)9(4-15)23-14/h2-3,9,11-15,17-21H,4H2,1H3/t9-,11-,12+,13-,14-/m1/s1
• Isómeros SMILES: CC(=O)C1=C(C=C(C=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
• PubChem CID: 23928130

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: Phenolic glycosides
• Alternative Parents: Alkyl-phenylketones Hexoses O-glycosyl compounds Acetophenones Resorcinols Phenoxy compounds Phenol ethers Benzoyl derivatives Aryl alkyl ketones 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Oxanes Vinylogous acids Secondary alcohols Polyols Oxacyclic compounds Acetals Aldehydes Hydrocarbon derivatives Organic oxides Primary alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenolic glycoside - Alkyl-phenylketone - Hexose monosaccharide - O-glycosyl compound - Acetophenone - Phenylketone - Resorcinol - Aryl ketone - Aryl alkyl ketone - Phenol ether - Benzoyl - Phenoxy compound - Phenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Oxane - Monocyclic benzene moiety - Monosaccharide - Vinylogous acid - Ketone - Secondary alcohol - Acetal - Organoheterocyclic compound - Oxacycle - Polyol - Organic oxide - Hydrocarbon derivative - Aldehyde - Alcohol - Primary alcohol - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
• 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: 330.290 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 330.095 Da
• Monoisotopic Mass: 330.095 Da
• Topological Polar Surface Area: 157.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 405.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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