3,4,4',7-Tetrahydroxyflavan - ≥95% , CAS No.38412-82-7

CAS: 38412-82-7 Cat. No.: T1281546 PubChem CID: 13886894

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C2C(C(C3=C(O2)C=C(C=C3)O)O)O)O
• IUPAC Name: 2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,7-triol
• InChIKey: NTLUSUFJOUMRLA-UHFFFAOYSA-N
• INCHI: 1S/C15H14O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,13-19H
• Isomeric SMILES: C1=CC(=CC=C1C2C(C(C3=C(O2)C=C(C=C3)O)O)O)O
• Alternate CAS: 93476-94-9,149820-44-0
• PubChem CID: 13886894

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Flavonoids
      • Subclass Flavans

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: Flavans
• Intermediate Tree Nodes: Not available
• Direct Parent: Leucoanthocyanidins
• Alternative Parents: 7-hydroxyflavonoids 4-hydroxyflavonoids 4'-hydroxyflavonoids 3-hydroxyflavonoids 1-benzopyrans Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Secondary alcohols 1,2-diols Oxacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Leucoanthocyanidin-skeleton - 3-hydroxyflavonoid - 4'-hydroxyflavonoid - 4-hydroxyflavonoid - 7-hydroxyflavonoid - Hydroxyflavonoid - Chromane - Benzopyran - 1-benzopyran - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - 1,2-diol - Secondary alcohol - Organoheterocyclic compound - Ether - Oxacycle - Polyol - Organooxygen compound - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as leucoanthocyanidins. These are flavonoids consisting of a flavan (3,4-dihydro-2-phenyl-2H-1-benzopyran) moiety that carries two hydroxy groups at the C3- and C4-positions.
• 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

Chemical and Physical Properties

• Molecular Weight: 274.270 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 274.084 Da
• Monoisotopic Mass: 274.084 Da
• Topological Polar Surface Area: 90.200 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 328.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1