Griseofulvic Acid , CAS No.469-54-5

CAS: 469-54-5 Cat. No.: G1317337 Molecular Weight: 338.74 PubChem CID: 71317160

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Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CC1CC(=O)CC(=O)C12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl
• IUPAC Name: (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohexane]-1',3,3'-trione
• InChIKey: YIQRSAKVWZVLDN-QZTNRIJFSA-N
• INCHI: 1S/C16H15ClO6/c1-7-4-8(18)5-11(19)16(7)15(20)12-9(21-2)6-10(22-3)13(17)14(12)23-16/h6-7H,4-5H2,1-3H3/t7-,16+/m1/s1
• Isomeric SMILES: C[C@@H]1CC(=O)CC(=O)[C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl
• PubChem CID: 71317160
• Molecular Weight: 338.74

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofurans
• Alternative Parents: Coumarans Aryl alkyl ketones Anisoles Beta-diketones Alkyl aryl ethers Aryl chlorides Cyclic ketones Oxacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuran - Coumaran - Anisole - Phenol ether - Aryl ketone - Aryl alkyl ketone - Alkyl aryl ether - 1,3-diketone - Benzenoid - 1,3-dicarbonyl compound - Aryl halide - Aryl chloride - Cyclic ketone - Ketone - Ether - Oxacycle - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 338.740 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 338.056 Da
• Monoisotopic Mass: 338.056 Da
• Topological Polar Surface Area: 78.900 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 549.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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