3-(4-Methoxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one - ≥95% , CAS No.76172-68-4

CAS: 76172-68-4 Cat. No.: M1052172 Peso molecular: 288.29 Número EC: 278-386-7 PubChem CID: 3086055

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: COC1=CC=C(C=C1)CCC(=O)C2=C(C=C(C=C2O)O)O
• IUPAC Name: 3-(4-methoxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one
• InChIKey: YQNPVOBVGNGYHD-UHFFFAOYSA-N
• INCHI: 1S/C16H16O5/c1-21-12-5-2-10(3-6-12)4-7-13(18)16-14(19)8-11(17)9-15(16)20/h2-3,5-6,8-9,17,19-20H,4,7H2,1H3
• Isómeros SMILES: COC1=CC=C(C=C1)CCC(=O)C2=C(C=C(C=C2O)O)O
• CAS alternativo: 76172-68-4
• PubChem CID: 3086055
• Peso molecular: 288.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Linear 1,3-diarylpropanoids
      • Subclass Chalcones and dihydrochalcones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Linear 1,3-diarylpropanoids
• Subclass: Chalcones and dihydrochalcones
• Intermediate Tree Nodes: Not available
• Direct Parent: 2'-Hydroxy-dihydrochalcones
• Alternative Parents: Cinnamylphenols Alkyl-phenylketones Acylphloroglucinols and derivatives Butyrophenones Methoxybenzenes Benzoyl derivatives Aryl alkyl ketones Anisoles Phenoxy compounds 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Polyols Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2'-hydroxy-dihydrochalcone - Cinnamylphenol - Alkyl-phenylketone - Acylphloroglucinol derivative - Butyrophenone - Benzenetriol - Phenylketone - Phloroglucinol derivative - Anisole - Benzoyl - Phenol ether - Phenoxy compound - Aryl ketone - Aryl alkyl ketone - Methoxybenzene - Phenol - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - Ketone - Polyol - Ether - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organic oxide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position.
• External Descriptors: Chalcones and dihydrochalcones

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: 288.290 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 288.1 Da
• Monoisotopic Mass: 288.1 Da
• Topological Polar Surface Area: 87.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 326.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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