Obovatol , CAS No.83864-78-2

CAS: 83864-78-2 Cat. No.: O1055254 PubChem CID: 100771

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C=CCC1=CC=C(C=C1)OC2=CC(=CC(=C2O)O)CC=C
• IUPAC Name: 5-prop-2-enyl-3-(4-prop-2-enylphenoxy)benzene-1,2-diol
• InChIKey: OPGPFZQBCIAFLI-UHFFFAOYSA-N
• INCHI: 1S/C18H18O3/c1-3-5-13-7-9-15(10-8-13)21-17-12-14(6-4-2)11-16(19)18(17)20/h3-4,7-12,19-20H,1-2,5-6H2
• Isomeric SMILES: C=CCC1=CC=C(C=C1)OC2=CC(=CC(=C2O)O)CC=C
• Alternate CAS: 83864-78-2
• PubChem CID: 100771
• NSC Number: 364150
• MeSH Entry Terms: 4',5-diallyl-2,3-dihydroxybiphenyl ether;obovatol

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: Diarylethers Phenoxy compounds Phenol ethers Catechols 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Phenoxy compound - Phenol ether - Catechol - 1-hydroxy-4-unsubstituted benzenoid - 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: 282.300 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 282.126 Da
• Monoisotopic Mass: 282.126 Da
• Topological Polar Surface Area: 49.700 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 333.000
• 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