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Demethoxycapillarisin - ≥97%, high purity , CAS No.61854-36-2
Basic Description
Specifications & Purity
≥97%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Coumarins and derivatives
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Coumarins and derivatives
Alternative Parents
Diarylethers Chromones Phenoxy compounds Phenol ethers Pyranones and derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous esters Vinylogous acids Heteroaromatic compounds Oxacyclic compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Chromone - Coumarin - Diaryl ether - Benzopyran - 1-benzopyran - Phenoxy compound - Phenol ether - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Pyranone - Monocyclic benzene moiety - Benzenoid - Pyran - Heteroaromatic compound - Vinylogous ester - Vinylogous acid - Ether - Oxacycle - Organoheterocyclic compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
External Descriptors
coumarins
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.
Names and Identifiers
IUPAC Name
5,7-dihydroxy-2-(4-hydroxyphenoxy)chromen-4-one
INCHI
InChI=1S/C15H10O6/c16-8-1-3-10(4-2-8)20-14-7-12(19)15-11(18)5-9(17)6-13(15)21-14/h1-7,16-18H
InChIKey
UBSCDKPKWHYZNX-UHFFFAOYSA-N
Smiles
C1=CC(=CC=C1O)OC2=CC(=O)C3=C(C=C(C=C3O2)O)O
Isomeric SMILES
C1=CC(=CC=C1O)OC2=CC(=O)C3=C(C=C(C=C3O2)O)O
Alternate CAS
61854-36-2
PubChem CID
5316511
MeSH Entry Terms
6-demethoxycapillarisin
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
286.240 g/mol
XLogP3
1.800
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
2
Exact Mass
286.048 Da
Monoisotopic Mass
286.048 Da
Topological Polar Surface Area
96.200 Ų
Heavy Atom Count
21
Formal Charge
0
Complexity
426.000
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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