[5-Acetamido-3,4-diacetyloxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate , CAS No.1174287-76-3

CAS: 1174287-76-3 Cat. No.: A981692 PubChem CID: 3123325

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
• IUPAC Name: [5-acetamido-3,4-diacetyloxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate
• InChIKey: UXRGMYFQEBYUQU-UHFFFAOYSA-N
• INCHI: 1S/C24H27NO11/c1-11-8-20(30)35-18-9-16(6-7-17(11)18)34-24-21(25-12(2)26)23(33-15(5)29)22(32-14(4)28)19(36-24)10-31-13(3)27/h6-9,19,21-24H,10H2,1-5H3,(H,25,26)
• Isomeric SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
• PubChem CID: 3123325

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: N-acyl-alpha-hexosamines O-glycosyl compounds 1-benzopyrans Tricarboxylic acids and derivatives Pyranones and derivatives Oxanes Benzenoids Monosaccharides Acetamides Heteroaromatic compounds Secondary carboxylic acid amides Carboxylic acid esters Lactones Acetals Oxacyclic compounds Organonitrogen compounds Carbonyl compounds Organopnictogen compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin-7-o-glycoside - Coumarin o-glycoside - N-acyl-alpha-hexosamine - Glycosyl compound - O-glycosyl compound - Benzopyran - 1-benzopyran - Tricarboxylic acid or derivatives - Pyranone - Monosaccharide - Oxane - Pyran - Benzenoid - Acetamide - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Lactone - Acetal - Carboxylic acid derivative - Organoheterocyclic compound - Oxacycle - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen 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: 505.500 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 10
• Exact Mass: 505.158 Da
• Monoisotopic Mass: 505.158 Da
• Topological Polar Surface Area: 153.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 916.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 5
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1