7,4'-Dihydroxy-8-methylflavan - ≥98% , CAS No.82925-55-1

CAS: 82925-55-1 Cat. No.: D1011367 PubChem CID: 442361

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=C(C=CC2=C1OC(CC2)C3=CC=C(C=C3)O)O
• IUPAC Name: (2S)-2-(4-hydroxyphenyl)-8-methyl-3,4-dihydro-2H-chromen-7-ol
• InChIKey: GDHZZZRERDPSTA-HNNXBMFYSA-N
• INCHI: 1S/C16H16O3/c1-10-14(18)8-4-12-5-9-15(19-16(10)12)11-2-6-13(17)7-3-11/h2-4,6-8,15,17-18H,5,9H2,1H3/t15-/m0/s1
• Isomeric SMILES: CC1=C(C=CC2=C1O[C@@H](CC2)C3=CC=C(C=C3)O)O
• Alternate CAS: 75412-98-5
• PubChem CID: 442361

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: Hydroxyflavonoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 7-hydroxyflavonoids
• Alternative Parents: 4'-hydroxyflavonoids Flavans 1-benzopyrans Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Oxacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4'-hydroxyflavonoid - 7-hydroxyflavonoid - Flavan - 1-benzopyran - Chromane - Benzopyran - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Monocyclic benzene moiety - Benzenoid - Oxacycle - Organoheterocyclic compound - Ether - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 7-hydroxyflavonoids. These are flavonoids that bear one hydroxyl group at the C-7 position of the flavonoid skeleton.
• External Descriptors: Flavans, Flavanols and Leucoanthocyanidins

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: 256.300 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 256.11 Da
• Monoisotopic Mass: 256.11 Da
• Topological Polar Surface Area: 49.700 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 298.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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