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4'-Demethyl-3，9-dihydroeucomin - ≥98%, high purity , CAS No.107585-77-3
Basic Description
Specifications & Purity
≥98%
Storage Temp
Store at 2-8°C,Desiccated
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Homoisoflavonoids
Subclass
Homoisoflavans
Intermediate Tree Nodes
Not available
Direct Parent
Homoisoflavanones
Alternative Parents
Chromones Aryl alkyl ketones Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Vinylogous acids Oxacyclic compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Homoisoflavanone - Chromone - Chromane - Benzopyran - 1-benzopyran - Aryl alkyl ketone - Aryl ketone - Phenol - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - Ketone - Oxacycle - Organoheterocyclic compound - Ether - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as homoisoflavanones. These are homoisoflavonoids with a structure based on the chromanone system. Chromanone is a bicyclic compound consisting of a 3,4-dihydro-1-benzopyran, which bears a ketone group at the 4-position.
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
5,7-dihydroxy-3-[(4-hydroxyphenyl)methyl]-2,3-dihydrochromen-4-one
INCHI
InChI=1S/C16H14O5/c17-11-3-1-9(2-4-11)5-10-8-21-14-7-12(18)6-13(19)15(14)16(10)20/h1-4,6-7,10,17-19H,5,8H2
InChIKey
FIASLUPJXGTCKM-UHFFFAOYSA-N
Smiles
C1C(C(=O)C2=C(C=C(C=C2O1)O)O)CC3=CC=C(C=C3)O
Isomeric SMILES
C1C(C(=O)C2=C(C=C(C=C2O1)O)O)CC3=CC=C(C=C3)O
Alternate CAS
107585-77-3
PubChem CID
9971218
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
286.280 g/mol
XLogP3
2.900
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
2
Exact Mass
286.084 Da
Monoisotopic Mass
286.084 Da
Topological Polar Surface Area
87.000 Ų
Heavy Atom Count
21
Formal Charge
0
Complexity
377.000
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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