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(5R,8S)-2-(2,2-dimethyl-5-oxohept-3-yn-1-yl)-6-(1,3-dioxolan-2-yl)-8-hydroxy-3,8-dimethyl-1-oxaspiro[4.4]nona-2,6-dien-4-one structure
(5R,8S)-2-(2,2-dimethyl-5-oxohept-3-yn-1-yl)-6-(1,3-dioxolan-2-yl)-8-hydroxy-3,8-dimethyl-1-oxaspiro[4.4]nona-2,6-dien-4-one structure

(5R,8S)-2-(2,2-dimethyl-5-oxohept-3-yn-1-yl)-6-(1,3-dioxolan-2-yl)-8-hydroxy-3,8-dimethyl-1-oxaspiro[4.4]nona-2,6-dien-4-one

Iupac Name:4-(4-isocyanatophenyl)morpholin-3-one
CAS No.:1325210-64-7
Molecular Weight:218.212g/mol
1. Names and Identifiers
1.1 Name
(5R,8S)-2-(2,2-dimethyl-5-oxohept-3-yn-1-yl)-6-(1,3-dioxolan-2-yl)-8-hydroxy-3,8-dimethyl-1-oxaspiro[4.4]nona-2,6-dien-4-one
1.2 CAS No.
1325210-64-7
1.3 CID
53341421
1.4 Molecular Formula
C21H25NO5 (isomer)
1.5 Inchi
InChI=1S/C11H10N2O3/c14-8-12-9-1-3-10(4-2-9)13-5-6-16-7-11(13)15/h1-4H,5-7H2
1.6 InChkey
JRNZFWQRNLXFTR-UHFFFAOYSA-N
1.7 Canonical Smiles
C1COCC(=O)N1C2=CC=C(C=C2)N=C=O
1.8 Isomers Smiles
C1COCC(=O)N1C2=CC=C(C=C2)N=C=O
2. 3D Conformer
3. Computational chemical data
  • Molecular Weight:218.212g/molg/mol
  • Molecular Formula:C21H25NO5
  • Compound Is Canonicalized:True
  • Exact Mass:218.069
  • Monoisotopic Mass:218.069
  • Complexity:304
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:59A^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: AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAAAAAACAjhkAYwwIMABACo ACVSVAKCAAAhAgAIiABIZIgKICLAkZWHIAhghgDYyAcQAAAAAACAAAAAAAAAAQAAAAAAAAAAAAAA AA==
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4-(4-Isocyanatophenyl)morpholin-3-one (4-(4-isocyanatophenyl)-3-Morpholinone)
  • Purity:99%Packing: 200kg/bag FOB
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  • Time: 2019/02/25
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1325210-64-7
  • Purity:99%Packing: 200kg/bag FOB
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  • Time: 2019/02/26
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