4,2'-Dihydroxy-3',4',6'-trimethoxychalcone - ≥97% , CAS No.69616-74-6

CAS: 69616-74-6 Cat. No.: D956688 Molecular Weight: 330.33 PubChem CID: 5375973

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC1=CC(=C(C(=C1C(=O)C=CC2=CC=C(C=C2)O)O)OC)OC
• IUPAC Name: (E)-3-(4-hydroxyphenyl)-1-(2-hydroxy-3,4,6-trimethoxyphenyl)prop-2-en-1-one
• InChIKey: PSPONZNQSBPSLY-RMKNXTFCSA-N
• INCHI: 1S/C18H18O6/c1-22-14-10-15(23-2)18(24-3)17(21)16(14)13(20)9-6-11-4-7-12(19)8-5-11/h4-10,19,21H,1-3H3/b9-6+
• Isomeric SMILES: COC1=CC(=C(C(=C1C(=O)/C=C/C2=CC=C(C=C2)O)O)OC)OC
• WGK Germany: 3
• PubChem CID: 5375973
• Molecular Weight: 330.33

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 Methoxyphenols Anisoles Aryl ketones Benzoyl derivatives Styrenes Methoxybenzenes Phenoxy compounds Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Vinylogous acids Acryloyl compounds Enones Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2'-hydroxychalcone - Cinnamylphenol - Hydroxycinnamic acid or derivatives - Methoxyphenol - Anisole - Benzoyl - Phenoxy compound - Phenol ether - Styrene - Aryl ketone - Methoxybenzene - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - 1-hydroxy-4-unsubstituted benzenoid - Monocyclic benzene moiety - Benzenoid - Enone - Vinylogous acid - Alpha,beta-unsaturated ketone - Acryloyl-group - Ketone - Ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - 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: Chalcones and dihydrochalcones

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: 429.000
• 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