3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-4-oxo-4H-chromen-7-yl methanesulfonate , CAS No.610760-37-7

CAS: 610760-37-7 Cat. No.: D981526 Molecular Weight: 416.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCC1=CC2=C(C=C1OS(=O)(=O)C)OC(=C(C2=O)C3=CC4=C(C=C3)OCCO4)C
• IUPAC Name: [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] methanesulfonate
• InChIKey: VIQCYDLWBWRDFF-UHFFFAOYSA-N
• INCHI: 1S/C21H20O7S/c1-4-13-9-15-18(11-17(13)28-29(3,23)24)27-12(2)20(21(15)22)14-5-6-16-19(10-14)26-8-7-25-16/h5-6,9-11H,4,7-8H2,1-3H3
• Molecular Weight: 416.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Isoflavonoids
      • Subclass Isoflav-2-enes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Isoflavonoids
• Subclass: Isoflav-2-enes
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoflavones
• Alternative Parents: Chromones Benzo-1,4-dioxanes Pyranones and derivatives Alkyl aryl ethers Sulfonic acid esters Para dioxins Organosulfonic acid esters Benzenoids Sulfonyls Methanesulfonates Heteroaromatic compounds Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoflavone - Chromone - Benzo-1,4-dioxane - Benzodioxane - Benzopyran - 1-benzopyran - Alkyl aryl ether - Pyranone - Para-dioxin - Benzenoid - Pyran - Sulfonic acid ester - Organosulfonic acid ester - Methanesulfonate - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Heteroaromatic compound - Sulfonyl - Organoheterocyclic compound - Ether - Oxacycle - Organic oxide - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.
• 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: 416.400 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 416.093 Da
• Monoisotopic Mass: 416.093 Da
• Topological Polar Surface Area: 96.500 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 768.000
• 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