Isodunnianol , CAS No.139726-30-0

CAS: 139726-30-0 Cat. No.: I1022093 PubChem CID: 15714606

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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.

Names and Identifiers

• Canonical Smiles: C=CCC1=CC=C(C=C1)OC2=CC(=CC(=C2O)C3=C(C=CC(=C3)CC=C)O)CC=C
• IUPAC Name: 2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enyl-6-(4-prop-2-enylphenoxy)phenol
• InChIKey: HFHHTRIAKONNBG-UHFFFAOYSA-N
• INCHI: 1S/C27H26O3/c1-4-7-19-10-13-22(14-11-19)30-26-18-21(9-6-3)17-24(27(26)29)23-16-20(8-5-2)12-15-25(23)28/h4-6,10-18,28-29H,1-3,7-9H2
• Isomeric SMILES: C=CCC1=CC=C(C=C1)OC2=CC(=CC(=C2O)C3=C(C=CC(=C3)CC=C)O)CC=C
• PubChem CID: 15714606
• MeSH Entry Terms: (1,1'-Biphenyl)-2,2'-diol, 5,5'-di-2-propen-1-yl-3-(4-(2-propen-1-yl)phenoxy)-;5,5'-Diallyl-3-(4-allylphenoxy)-2,2'-biphenyldiol;isodunnianol

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Biphenyls and derivatives Diarylethers Phenoxy compounds Phenol ethers 1-hydroxy-2-unsubstituted benzenoids Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Biphenyl - Diaryl ether - Phenoxy compound - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether 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: 398.500 g/mol
• XLogP3: 7.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 9
• Exact Mass: 398.188 Da
• Monoisotopic Mass: 398.188 Da
• Topological Polar Surface Area: 49.700 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 550.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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