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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...
797051-97-9 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:3-ethyl-5-nitro-1,3-dihydroindol-2-one
CAS No.:797051-97-9
Molecular Weight:206.201
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/C10H10N2O3/c1-2-7-8-5-6(12(14)15)3-4-9(8)11-10(7)13/h3-5,7H,2H2,1H3,(H,11,13)
InChkey
ZKMXNIUIYAJTPU-UHFFFAOYSA-N
Canonical Smiles
CCC1C2=C(C=CC(=C2)[N+](=O)[O-])NC1=O
Properties
Density
1.122
Boiling Point
564.3°C at 760 mmHg
Flash Point
456.1°C
Computational chemical data
  • Molecular Weight:206.201g/mol
  • Molecular Formula:C14H18CLNO7S
  • Compound Is Canonicalized:True
  • Exact Mass:206.069
  • Monoisotopic Mass:206.069
  • Complexity:287
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:74.9A^2
  • Heavy Atom Count:15
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBzMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHgAUAAAADQiBmAAywILQQACJ AiVSUwCCAAAhAgAoiAEAZIoIIDLAlZGEIAhglADIyAccicCegACAQAACAAAAAQCAAAQAAAAAAAAA AA==
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