Homoferreirin - ≥95% , CAS No.482-01-9

CAS: 482-01-9 Cat. No.: H1352640 PubChem CID: 442788

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: COC1=CC(=C(C=C1)C2COC3=CC(=CC(=C3C2=O)O)O)OC
• IUPAC Name: 3-(2,4-dimethoxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
• InChIKey: LMLDNMHDNFCNCW-UHFFFAOYSA-N
• INCHI: 1S/C17H16O6/c1-21-10-3-4-11(14(7-10)22-2)12-8-23-15-6-9(18)5-13(19)16(15)17(12)20/h3-7,12,18-19H,8H2,1-2H3
• Isomeric SMILES: COC1=CC(=C(C=C1)C2COC3=CC(=CC(=C3C2=O)O)O)OC
• Alternate CAS: 482-01-9
• PubChem CID: 442788

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Isoflavonoids
      • Subclass O-methylated isoflavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Isoflavonoids
• Subclass: O-methylated isoflavonoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 4'-O-methylated isoflavonoids
• Alternative Parents: 2'-O-methylated isoflavonoids Isoflavanones Isoflavanols Hydroxyisoflavonoids Chromones Dimethoxybenzenes Phenoxy compounds Aryl alkyl ketones Anisoles 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Vinylogous acids Oxacyclic compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2p-methoxyisoflavonoid-skeleton - 4p-methoxyisoflavonoid - Isoflavanol - Isoflavanone - Hydroxyisoflavonoid - Isoflavan - Chromone - Chromane - Benzopyran - 1-benzopyran - Dimethoxybenzene - M-dimethoxybenzene - Methoxybenzene - Aryl alkyl ketone - Aryl ketone - Anisole - Phenol ether - Phenoxy compound - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - Ketone - Ether - Organoheterocyclic compound - Oxacycle - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 4'-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C4' atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one.
• External Descriptors: Isoflavonoids

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: 316.300 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 316.095 Da
• Monoisotopic Mass: 316.095 Da
• Topological Polar Surface Area: 85.200 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 427.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1