(2S)-7,4'-Dihydroxy-3'-Prenylflavan - ≥98% , CAS No.376361-96-5

CAS: 376361-96-5 Cat. No.: S1287493 Molecular Weight: 310.4

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(=CCC1=C(C=CC(=C1)[C@@H]2CCC3=C(O2)C=C(C=C3)O)O)C
• IUPAC Name: (2S)-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3,4-dihydro-2H-chromen-7-ol
• InChIKey: HORNIGLAKNPZGF-IBGZPJMESA-N
• INCHI: 1S/C20H22O3/c1-13(2)3-4-15-11-16(6-9-18(15)22)19-10-7-14-5-8-17(21)12-20(14)23-19/h3,5-6,8-9,11-12,19,21-22H,4,7,10H2,1-2H3/t19-/m0/s1
• Molecular Weight: 310.4

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: 3'-prenylated flavans
• Alternative Parents: 7-hydroxyflavonoids 4'-hydroxyflavonoids 1-benzopyrans Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Oxacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3'-prenylated flavan - 4'-hydroxyflavonoid - 7-hydroxyflavonoid - Hydroxyflavonoid - Chromane - Benzopyran - 1-benzopyran - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Monocyclic benzene moiety - Benzenoid - Organoheterocyclic compound - Oxacycle - Ether - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 3'-prenylated flavans. These are flavans that features a C5-isoprenoid substituent at the 3'-position.
• 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: 310.400 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 310.157 Da
• Monoisotopic Mass: 310.157 Da
• Topological Polar Surface Area: 49.700 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 415.000
• 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