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6-Acetyl-7-hydroxy-4-methyl-2H-chromen-2-one - ≥95%, high purity , CAS No.16555-98-9
Basic Description
Specifications & Purity
≥95%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Coumarins and derivatives
Subclass
Hydroxycoumarins
Intermediate Tree Nodes
Not available
Direct Parent
7-hydroxycoumarins
Alternative Parents
1-benzopyrans Acetophenones Aryl alkyl ketones Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Heteroaromatic compounds Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives Aldehydes
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
7-hydroxycoumarin - Benzopyran - 1-benzopyran - Acetophenone - Aryl alkyl ketone - Aryl ketone - 1-hydroxy-2-unsubstituted benzenoid - Pyranone - Pyran - Benzenoid - Heteroaromatic compound - Vinylogous acid - Ketone - Lactone - Oxacycle - Organoheterocyclic compound - Organooxygen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Aldehyde - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton.
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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
6-acetyl-7-hydroxy-4-methylchromen-2-one
INCHI
InChI=1S/C12H10O4/c1-6-3-12(15)16-11-5-10(14)9(7(2)13)4-8(6)11/h3-5,14H,1-2H3
InChIKey
AYAFDQIOLUUJHW-UHFFFAOYSA-N
Smiles
CC1=CC(=O)OC2=CC(=C(C=C12)C(=O)C)O
Isomeric SMILES
CC1=CC(=O)OC2=CC(=C(C=C12)C(=O)C)O
PubChem CID
5977496
Molecular Weight
218.21
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
218.200 g/mol
XLogP3
2.100
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
1
Exact Mass
218.058 Da
Monoisotopic Mass
218.058 Da
Topological Polar Surface Area
63.600 Ų
Heavy Atom Count
16
Formal Charge
0
Complexity
358.000
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
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