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Home> Encyclopedia > Hot Product Listed 5   > 5-Nonanone,1-[(2S,3R,6E)-3-hydroxy-6-(2-hydroxyethylidene)-2-methyl-2-oxepanyl]-4,8-dimethyl-7-methy...
947534-73-8 structure

5-Nonanone,1-[(2S,3R,6E)-3-hydroxy-6-(2-hydroxyethylidene)-2-methyl-2-oxepanyl]-4,8-dimethyl-7-methylene-,(4R)-

Iupac Name:6-(3-bromophenyl)imidazo[1,2-d][1,2,4]thiadiazole
CAS No.:947534-73-8
Molecular Weight:280.143
Molecular Formula:C28H16CL2N2O16S4.XK.XNA (isomer)
Names and Identifiers
Synonyms

5-Nonanone,1-[3-hydroxy-6-(2-hydroxyethylidene)-2-methyl-2-oxepanyl]-4,8-dimethyl-7-methylene-,[2S-[2a(S*),3b,6E]]- Oxepane, 5-nonanone deriv. Tomentol

Inchi
InChI=1S/C10H6BrN3S/c11-8-3-1-2-7(4-8)9-5-14-6-12-15-10(14)13-9/h1-6H
InChkey
AFSNJAXCACQWAN-UHFFFAOYSA-N
Canonical Smiles
C1=CC(=CC(=C1)Br)C2=CN3C=NSC3=N2
Properties
Boiling Point
443.4°C at 760 mmHg
Computational chemical data
  • Molecular Weight:280.143g/mol
  • Molecular Formula:C28H16CL2N2O16S4.XK.XNA
  • Compound Is Canonicalized:True
  • Exact Mass:278.947
  • Monoisotopic Mass:278.947
  • Complexity:241
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:58.4A^2
  • Heavy Atom Count:15
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcYBzAABAEAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAWAAAB8AAAHARAQAABrAjBHgQ9kJcMGACk AzRnZACC0C0xEqwJ2CA4dLiIaKLAmRGUIAhogAJIyjcQgIAOAAAAEAAAAAAAAAAgAAAAAAAAAAAA AA==
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