3-(2-methoxyphenoxy)-2-methyl-4-oxo-4H-chromen-7-yl 3,4,5-trimethoxybenzoate , CAS No.637750-45-9

CAS: 637750-45-9 Cat. No.: M1233928 Molecular Weight: 492.5

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=C(C(=O)C2=C(O1)C=C(C=C2)OC(=O)C3=CC(=C(C(=C3)OC)OC)OC)OC4=CC=CC=C4OC
• IUPAC Name: [3-(2-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 3,4,5-trimethoxybenzoate
• InChIKey: LUGNPYCHQFJVSR-UHFFFAOYSA-N
• INCHI: 1S/C27H24O9/c1-15-25(36-20-9-7-6-8-19(20)30-2)24(28)18-11-10-17(14-21(18)34-15)35-27(29)16-12-22(31-3)26(33-5)23(13-16)32-4/h6-14H,1-5H3
• Molecular Weight: 492.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Hydroxybenzoic acid derivatives
          • Level6 Gallic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Hydroxybenzoic acid derivatives
• Direct Parent: Gallic acid and derivatives
• Alternative Parents: P-methoxybenzoic acids and derivatives M-methoxybenzoic acids and derivatives Diarylethers Chromones Benzoic acid esters Phenoxy compounds Methoxybenzenes Anisoles Benzoyl derivatives Pyranones and derivatives Alkyl aryl ethers Heteroaromatic compounds Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Gallic acid or derivatives - M-methoxybenzoic acid or derivatives - Diaryl ether - Chromone - P-methoxybenzoic acid or derivatives - Benzoate ester - 1-benzopyran - Benzopyran - Phenol ether - Phenoxy compound - Benzoyl - Methoxybenzene - Anisole - Alkyl aryl ether - Pyranone - Pyran - Heteroaromatic compound - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organoheterocyclic compound - Oxacycle - Ether - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as gallic acid and derivatives. These are compounds containing a 3,4,5-trihydroxybenzoic acid moiety.
• 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: 492.500 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 9
• Exact Mass: 492.142 Da
• Monoisotopic Mass: 492.142 Da
• Topological Polar Surface Area: 98.800 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 797.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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