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Home> Encyclopedia > Hot Product Listed 5   > 5H-2,4a-Epoxy-4H-naphtho[1,8-de]-1,3-dioxepin-7-ol,octahydro-7a-methyl-10-(1-methylethyl)-2-(2-pheny...
160088-53-9 structure

5H-2,4a-Epoxy-4H-naphtho[1,8-de]-1,3-dioxepin-7-ol,octahydro-7a-methyl-10-(1-methylethyl)-2-(2-phenylethenyl)-,(2S,4aS,7S,7aS,10S,10aR,10bR)-

Iupac Name:N-(5-chloro-4-methoxy-2-nitrophenyl)acetamide
CAS No.:160088-53-9
Molecular Weight:244.631
Molecular Formula:C14H18CLNO7S (isomer)
Names and Identifiers
Synonyms

5H-2,4a-Epoxy-4H-naphtho[1,8-de]-1,3-dioxepin-7-ol,octahydro-7a-methyl-10-(1-methylethyl)-2-(2-phenylethenyl)-, [2S-(2a,4aa,7b,7ab,10a,10ab,10ba)]- Rupestrinol orthocinnamate

Inchi
InChI=1S/C9H9ClN2O4/c1-5(13)11-7-3-6(10)9(16-2)4-8(7)12(14)15/h3-4H,1-2H3,(H,11,13)
InChkey
UDVMKRHMXJOWQA-UHFFFAOYSA-N
Canonical Smiles
CC(=O)NC1=CC(=C(C=C1[N+](=O)[O-])OC)Cl
Properties
Density
1.122
Boiling Point
564.3°C at 760 mmHg
Flash Point
456.1°C
Safety and Handling
HazardClass
IRRITANT
Computational chemical data
  • Molecular Weight:244.631g/mol
  • Molecular Formula:C14H18CLNO7S
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.7
  • Exact Mass:244.025
  • Monoisotopic Mass:244.025
  • Complexity:281
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:84.2A^2
  • Heavy Atom Count:16
  • 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: AAADccBzOAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgIUAAAACA6BkCIyxoLQRACJ ACVSUwCCCAAhJ0AgiAAGf4oMZiPFspuUMChm1JnI6AewUAEAAEBAAgIACCAAgIAEBAAQQAAAAAAA AA==
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