2H-1-Benzopyran-2-one, 7-(alpha-L-arabinopyranosyloxy)-4-methyl- - ≥99%, powder , CAS No.3085411

CAS: 3085411 Cat. No.: H991232 Molecular Weight: 308.280 EC Number: EINECS273-991-2

GRADE & PURITY ≥99%, powder

Storage

Room temperature

Specifications

Specifications & Purity

≥99%, powder

Storage

Room temperature

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(CO3)O)O)O
• IUPAC Name: 4-methyl-7-(3,4,5-trihydroxyoxan-2-yl)oxychromen-2-one
• InChIKey: JWIYLOHVJDJZOQ-UHFFFAOYSA-N
• INCHI: 1S/C15H16O7/c1-7-4-12(17)22-11-5-8(2-3-9(7)11)21-15-14(19)13(18)10(16)6-20-15/h2-5,10,13-16,18-19H,6H2,1H3
• Molecular Weight: 308.280

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Coumarins and derivatives
      • Subclass Coumarin glycosides

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Coumarin glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarin glycosides
• Alternative Parents: Phenolic glycosides O-glycosyl compounds 1-benzopyrans Pyranones and derivatives Oxanes Monosaccharides Benzenoids Heteroaromatic compounds Secondary alcohols Lactones Polyols Oxacyclic compounds Acetals Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin-7-o-glycoside - Coumarin o-glycoside - Phenolic glycoside - Glycosyl compound - O-glycosyl compound - Benzopyran - 1-benzopyran - Pyranone - Benzenoid - Pyran - Monosaccharide - Oxane - Heteroaromatic compound - Lactone - Secondary alcohol - Acetal - Oxacycle - Organoheterocyclic compound - Polyol - Hydrocarbon derivative - Organic oxide - Alcohol - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin 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: 308.280 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 308.09 Da
• Monoisotopic Mass: 308.09 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 463.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 4
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1