Dillenetin - ≥95% , CAS No.3306-29-4

CAS: 3306-29-4 Cat. No.: D1041560 Fórmula: C₁₇H₁₄O₇ Peso molecular: 330.29 PubChem CID: 5487855

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥95%

Nomes e identificadores

• Sorrisos canónicos: COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)OC
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-3,5,7-trihydroxychromen-4-one
• InChIKey: MHALJYZRPGYQSI-UHFFFAOYSA-N
• INCHI: 1S/C17H14O7/c1-22-11-4-3-8(5-12(11)23-2)17-16(21)15(20)14-10(19)6-9(18)7-13(14)24-17/h3-7,18-19,21H,1-2H3
• SMILES isoméricas: COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)OC
• PubChem CID: 5487855
• Peso molecular: 330.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Flavonoids
      • Subclass Flavones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Flavonoids
• Subclass: Flavones
• Intermediate Tree Nodes: Not available
• Direct Parent: Flavonols
• Alternative Parents: 3'-O-methylated flavonoids 4'-O-methylated flavonoids 3-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Chromones Dimethoxybenzenes Anisoles Phenoxy compounds 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Pyranones and derivatives 1-hydroxy-4-unsubstituted benzenoids Heteroaromatic compounds Vinylogous acids Oxacyclic compounds Polyols Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3p-methoxyflavonoid-skeleton - 4p-methoxyflavonoid-skeleton - 3-hydroxyflavone - 3-hydroxyflavonoid - 5-hydroxyflavonoid - 7-hydroxyflavonoid - Hydroxyflavonoid - Chromone - Benzopyran - O-dimethoxybenzene - Dimethoxybenzene - 1-benzopyran - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Pyranone - Benzenoid - Monocyclic benzene moiety - Pyran - Vinylogous acid - Heteroaromatic compound - Ether - Organoheterocyclic compound - Oxacycle - Polyol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as flavonols. These are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position.
• External Descriptors: Flavones and Flavonols

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

Propriedades químicas e físicas

• Peso molecular: 330.290 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 330.074 Da
• Monoisotopic Mass: 330.074 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 517.000
• 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