(1E,4Z,6E)-5-Hydroxy-1,7-Bis(4-Hydroxyphenyl)Hepta-1,4,6-Trien-3-One , CAS No.52328-96-8

CAS: 52328-96-8 Cat. No.: E1329147 PubChem CID: 5324473

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C=CC(=CC(=O)C=CC2=CC=C(C=C2)O)O)O
• IUPAC Name: (1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one
• InChIKey: YXAKCQIIROBKOP-HSSGTREWSA-N
• INCHI: 1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-13,20-22H/b11-5+,12-6+,18-13-
• Isomeric SMILES: C1=CC(=CC=C1/C=C/C(=C/C(=O)/C=C/C2=CC=C(C=C2)O)/O)O
• Alternate CAS: 52328-96-8
• PubChem CID: 5324473

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Diarylheptanoids
      • Subclass Linear diarylheptanoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Diarylheptanoids
• Subclass: Linear diarylheptanoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Curcuminoids
• Alternative Parents: Hydroxycinnamic acids and derivatives Styrenes 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Enones Acryloyl compounds Ketones Enols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bis-desmethoxycurcumin - Hydroxycinnamic acid or derivatives - Styrene - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Acryloyl-group - Enone - Vinylogous acid - Alpha,beta-unsaturated ketone - Ketone - Enol - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as curcuminoids. These are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group.
• 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: 308.300 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 308.105 Da
• Monoisotopic Mass: 308.105 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 462.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 3
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 3
• Covalently-Bonded Unit Count: 1