4-hydroxy-6-methyl-3-[(2E)-3-phenylprop-2-enoyl]-2H-pyran-2-one - ≥97% , CAS No.593278-92-3

CAS: 593278-92-3 Cat. No.: H1053111 Molecular Weight: 256.26 PubChem CID: 135400373

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C(=O)O1)C(=O)C=CC2=CC=CC=C2)O
• IUPAC Name: 4-hydroxy-6-methyl-3-[(E)-3-phenylprop-2-enoyl]pyran-2-one
• InChIKey: QQNOPUCVSSJIIN-BQYQJAHWSA-N
• INCHI: 1S/C15H12O4/c1-10-9-13(17)14(15(18)19-10)12(16)8-7-11-5-3-2-4-6-11/h2-9,17H,1H3/b8-7+
• Isomeric SMILES: CC1=CC(=C(C(=O)O1)C(=O)/C=C/C2=CC=CC=C2)O
• PubChem CID: 135400373
• Molecular Weight: 256.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Cinnamic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamic acids and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acids and derivatives
• Alternative Parents: Styrenes Aryl ketones Pyranones and derivatives Vinylogous acids Heteroaromatic compounds Enones Acryloyl compounds Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Cinnamic acid or derivatives - Aryl ketone - Styrene - Pyranone - Monocyclic benzene moiety - Benzenoid - Pyran - Acryloyl-group - Heteroaromatic compound - Enone - Vinylogous acid - Alpha,beta-unsaturated ketone - Ketone - Lactone - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cinnamic acids and derivatives. These are organic aromatic compounds containing a benzene and a carboxylic acid group (or a derivative thereof) forming 3-phenylprop-2-enoic acid.
• 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: 256.250 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 256.074 Da
• Monoisotopic Mass: 256.074 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 476.000
• 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