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Vulpinic Acid - analytical standard, ≥98%(HPLC), high purity , CAS No.521-52-8
Basic Description
Specifications & Purity
analytical standard, ≥98%(HPLC)
Grade
analytical standard
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Dihydrofurans
Subclass
Furanones
Intermediate Tree Nodes
Not available
Direct Parent
Butenolides
Alternative Parents
Dicarboxylic acids and derivatives Benzene and substituted derivatives Vinylogous acids Methyl esters Enol esters Enoate esters Lactones Oxacyclic compounds Enols Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Monocyclic benzene moiety - 2-furanone - Dicarboxylic acid or derivatives - Benzenoid - Enol ester - Vinylogous acid - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Carboxylic acid ester - Lactone - Enol - Oxacycle - Carboxylic acid derivative - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom.
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
methyl (2E)-2-(3-hydroxy-5-oxo-4-phenylfuran-2-ylidene)-2-phenylacetate
INCHI
InChI=1S/C19H14O5/c1-23-18(21)15(13-10-6-3-7-11-13)17-16(20)14(19(22)24-17)12-8-4-2-5-9-12/h2-11,20H,1H3/b17-15+
InChIKey
OMZRMXULWNMRAE-BMRADRMJSA-N
Smiles
COC(=O)C(=C1C(=C(C(=O)O1)C2=CC=CC=C2)O)C3=CC=CC=C3
Isomeric SMILES
COC(=O)/C(=C/1\C(=C(C(=O)O1)C2=CC=CC=C2)O)/C3=CC=CC=C3
RTECS
HF3500000
PubChem CID
54690323
Molecular Weight
322.31
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Refractive Index
n20D1.66 (Predicted)
Boil Point(°C)
521.42° C at 760 mmHg (Predicted)
Melt Point(°C)
150-151 (lit.)
Molecular Weight
322.300 g/mol
XLogP3
3.000
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
4
Exact Mass
322.084 Da
Monoisotopic Mass
322.084 Da
Topological Polar Surface Area
72.800 Ų
Heavy Atom Count
24
Formal Charge
0
Complexity
575.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
1
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
1
Covalently-Bonded Unit Count
1
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