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O-Desmethylangolensin - ≥98%, high purity , CAS No.21255-69-6
Basic Description
Specifications & Purity
≥98%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Alpha-methyldeoxybenzoin flavonoids
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Alpha-methyldeoxybenzoin flavonoids
Alternative Parents
Stilbenes Alkyl-phenylketones Phenylpropanes Resorcinols Benzoyl derivatives Aryl alkyl ketones 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Alpha-methyldeoxybenzoin flavonoid - Stilbene - Alkyl-phenylketone - Phenylketone - Phenylpropane - Benzoyl - Aryl alkyl ketone - Aryl ketone - Resorcinol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Vinylogous acid - Ketone - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as alpha-methyldeoxybenzoin flavonoids. These are flavonoids with a structure based on a 1,2-diphenyl-2-propan-2-one.
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.
Names and Identifiers
IUPAC Name
1-(2,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)propan-1-one
INCHI
InChI=1S/C15H14O4/c1-9(10-2-4-11(16)5-3-10)15(19)13-7-6-12(17)8-14(13)18/h2-9,16-18H,1H3
InChIKey
JDJPNKPFDDUBFV-UHFFFAOYSA-N
Smiles
CC(C1=CC=C(C=C1)O)C(=O)C2=C(C=C(C=C2)O)O
Isomeric SMILES
CC(C1=CC=C(C=C1)O)C(=O)C2=C(C=C(C=C2)O)O
PubChem CID
89472
Molecular Weight
258.27
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
258.269 g/mol
XLogP3
3.300
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
3
Exact Mass
258.089 Da
Monoisotopic Mass
258.089 Da
Topological Polar Surface Area
77.800 Ų
Heavy Atom Count
19
Formal Charge
0
Complexity
309.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
1
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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