3,4'-Dihydroxy-3',5,7-trimethoxyflavan - ≥95% , CAS No.97914-19-7

CAS: 97914-19-7 Cat. No.: D1294978 PubChem CID: 68795440

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

仕様と純度

≥95%

保管条件

Room temperature

入荷

Normal

純度

≥95%

名前と識別子

カノニカル・スマイル

COC1=CC2=C(CC(C(O2)C3=CC(=C(C=C3)O)OC)O)C(=C1)OC

IUPAC Name

2-(4-hydroxy-3-methoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-ol

InChIKey

IJCWCJRLHJAVFD-UHFFFAOYSA-N

INCHI

1S/C18H20O6/c1-21-11-7-15(22-2)12-9-14(20)18(24-16(12)8-11)10-4-5-13(19)17(6-10)23-3/h4-8,14,18-20H,9H2,1-3H3

異性体SMILES

COC1=CC2=C(CC(C(O2)C3=CC(=C(C=C3)O)OC)O)C(=C1)OC

PubChem CID

68795440

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 分類 Flavonoids
      • Subclass Flavans
        • Level5 Flavan-3-ols
          • Level6 Catechins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: Flavonoids
• Subclass: Flavans
• Intermediate Tree Nodes: Flavan-3-ols
• Direct Parent: Catechins
• Alternative Parents: 7-O-methylated flavonoids 5-O-methylated flavonoids 3'-O-methylated flavonoids 4'-hydroxyflavonoids 3-hydroxyflavonoids Methoxyphenols 1-benzopyrans Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Secondary alcohols Oxacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Catechin - 3p-methoxyflavonoid-skeleton - 5-methoxyflavonoid-skeleton - 7-methoxyflavonoid-skeleton - 3-hydroxyflavonoid - 4'-hydroxyflavonoid - Hydroxyflavonoid - Chromane - Benzopyran - 1-benzopyran - Methoxyphenol - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Benzenoid - Monocyclic benzene moiety - Secondary alcohol - Ether - Organoheterocyclic compound - Oxacycle - Organic oxygen compound - Alcohol - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as catechins. These are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-tiol.
• 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

化学的性質と物理的性質

• 分子量: 332.300 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 332.126 Da
• Monoisotopic Mass: 332.126 Da
• Topological Polar Surface Area: 77.400 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 405.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1