4,2'-Dihydroxy-3,4',6'-trimethoxychalcone , CAS No.1013916-01-2

CAS: 1013916-01-2 Cat. No.: D991485 Molecular Weight: 330.300

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC(=C(C(=C1)OC)C(=O)/C=C/C2=CC(=C(C=C2)O)OC)O
• IUPAC Name: (E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
• InChIKey: BXXKRESPUSMTEI-FNORWQNLSA-N
• INCHI: 1S/C18H18O6/c1-22-12-9-15(21)18(17(10-12)24-3)14(20)7-5-11-4-6-13(19)16(8-11)23-2/h4-10,19,21H,1-3H3/b7-5+
• Molecular Weight: 330.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Linear 1,3-diarylpropanoids
      • Subclass Chalcones and dihydrochalcones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Linear 1,3-diarylpropanoids
• Subclass: Chalcones and dihydrochalcones
• Intermediate Tree Nodes: Not available
• Direct Parent: 2'-Hydroxychalcones
• Alternative Parents: Cinnamylphenols Hydroxycinnamic acids and derivatives Dimethoxybenzenes Methoxyphenols Styrenes Benzoyl derivatives Aryl ketones Anisoles Phenoxy compounds 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Enones Vinylogous acids Acryloyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2'-hydroxychalcone - Cinnamylphenol - Cinnamic acid or derivatives - Hydroxycinnamic acid or derivatives - Methoxyphenol - Dimethoxybenzene - M-dimethoxybenzene - Anisole - Benzoyl - Phenoxy compound - Phenol ether - Styrene - Aryl ketone - Methoxybenzene - Phenol - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Acryloyl-group - Vinylogous acid - Alpha,beta-unsaturated ketone - Enone - Ketone - Ether - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-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: 330.300 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 330.11 Da
• Monoisotopic Mass: 330.11 Da
• Topological Polar Surface Area: 85.200 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 437.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1