(5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)heptan-3-one - ≥98% , CAS No.41137-85-3

CAS: 41137-85-3 Cat. No.: S1312456 EC Number: 826-202-6 PubChem CID: 13347313

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1CCC(CC(=O)CCC2=CC=C(C=C2)O)O)O
• IUPAC Name: (5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)heptan-3-one
• InChIKey: ZBFSUZGUYFFWGY-SFHVURJKSA-N
• INCHI: 1S/C19H22O4/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/h1-4,7-10,18,20-22H,5-6,11-13H2/t18-/m0/s1
• Isomeric SMILES: C1=CC(=CC=C1CC[C@@H](CC(=O)CCC2=CC=C(C=C2)O)O)O
• Alternate CAS: 41137-85-3
• PubChem CID: 13347313

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: Fatty alcohols 1-hydroxy-2-unsubstituted benzenoids Beta-hydroxy ketones Benzene and substituted derivatives Secondary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bis-desmethoxycurcumin - Fatty alcohol - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Beta-hydroxy ketone - Fatty acyl - Benzenoid - Secondary alcohol - Ketone - Alcohol - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - 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: 314.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 314.152 Da
• Monoisotopic Mass: 314.152 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 341.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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