2',4'-Dihydroxy-2,3',6'-trimethoxychalcone - ≥98% , CAS No.100079-39-8

CAS: 100079-39-8 Cat. No.: D1045204 PubChem CID: 21636239

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

Canonical Smiles

COC1=CC=CC=C1C=CC(=O)C2=C(C=C(C(=C2O)OC)O)OC

IUPAC Name

(E)-1-(2,4-dihydroxy-3,6-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one

InChIKey

CRKKMWPCJTZZRE-CMDGGOBGSA-N

INCHI

1S/C18H18O6/c1-22-14-7-5-4-6-11(14)8-9-12(19)16-15(23-2)10-13(20)18(24-3)17(16)21/h4-10,20-21H,1-3H3/b9-8+

Isomeric SMILES

COC1=CC=CC=C1/C=C/C(=O)C2=C(C=C(C(=C2O)OC)O)OC

PubChem CID

21636239

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 Cinnamic acids and derivatives Dimethoxybenzenes Methoxyphenols Anisoles Aryl ketones Benzoyl derivatives Styrenes Resorcinols 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 - Cinnamic acid or derivatives - Methoxyphenol - Dimethoxybenzene - P-dimethoxybenzene - Anisole - Benzoyl - Phenoxy compound - Phenol ether - Resorcinol - Styrene - Aryl ketone - Methoxybenzene - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - 1-hydroxy-4-unsubstituted benzenoid - Monocyclic benzene moiety - Benzenoid - Enone - Vinylogous acid - Alpha,beta-unsaturated ketone - Acryloyl-group - Ketone - Ether - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen 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: 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 100079-39-8. InChIKey CRKKMWPCJTZZRE-CMDGGOBGSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.