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Rac-Hydnocarpin - analytical standard, ≥98%, high purity , CAS No.51419-48-8
Basic Description
Specifications & Purity
analytical standard, ≥98%
Storage Temp
Room temperature
Shipped In
Normal
Grade
analytical standard
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Lignans, neolignans and related compounds
Class
Flavonolignans
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Flavonolignans
Alternative Parents
5-hydroxyflavonoids 7-hydroxyflavonoids Flavones Phenylbenzo-1,4-dioxanes Chromones Methoxyphenols Benzo-1,4-dioxanes Phenoxy compounds Methoxybenzenes Anisoles 1-hydroxy-2-unsubstituted benzenoids Pyranones and derivatives 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Para dioxins Vinylogous acids Heteroaromatic compounds Oxacyclic compounds Hydrocarbon derivatives Organic oxides Primary alcohols
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Flavonolignan - 5-hydroxyflavonoid - 7-hydroxyflavonoid - Hydroxyflavonoid - Flavone - Phenylbenzodioxane - 2-phenylbenzo-1,4-dioxane - Chromone - Methoxyphenol - 1-benzopyran - Benzo-1,4-dioxane - Benzodioxane - Benzopyran - Phenol ether - Phenoxy compound - Anisole - Methoxybenzene - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Pyranone - Phenol - Pyran - Benzenoid - Monocyclic benzene moiety - Para-dioxin - Vinylogous acid - Heteroaromatic compound - Organoheterocyclic compound - Ether - Oxacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Alcohol - Organic oxygen compound - Primary alcohol - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as flavonolignans. These are non-conventional lignans that derived from flavonoids. They are characterized by a p-dioxin ring substituted at one carbon atom by a C3C6 (phenylpropan) group and fused to the B-ring of the 2-phenylchromene 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.
Names and Identifiers
IUPAC Name
5,7-dihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one
INCHI
InChI=1S/C25H20O9/c1-31-20-7-13(2-4-15(20)28)25-23(11-26)33-21-6-12(3-5-18(21)34-25)19-10-17(30)24-16(29)8-14(27)9-22(24)32-19/h2-10,23,25-29H,11H2,1H3
InChIKey
NMICSFNNFDNGEL-UHFFFAOYSA-N
Smiles
COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=CC(=C3)C4=CC(=O)C5=C(C=C(C=C5O4)O)O)CO)O
Isomeric SMILES
COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=CC(=C3)C4=CC(=O)C5=C(C=C(C=C5O4)O)O)CO)O
Alternate CAS
51419-48-8
PubChem CID
5489114
MeSH Entry Terms
hydnocarpin
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
464.400 g/mol
XLogP3
3.300
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
9
Rotatable Bond Count
4
Exact Mass
464.111 Da
Monoisotopic Mass
464.111 Da
Topological Polar Surface Area
135.000 Ų
Heavy Atom Count
34
Formal Charge
0
Complexity
771.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
2
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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