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(1S,3aS,3bR,5aR,9aR,9bS,11aS)-1-(5-chloranylpent-1-ynyl)-6,9a,11a-trimethyl-1-oxidanyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one

View entire compound with spectra: 1 NMR, 1 FTIR, and 1 MS (GC)

(1S,3aS,3bR,5aR,9aR,9bS,11aS)-1-(5-chloranylpent-1-ynyl)-6,9a,11a-trimethyl-1-oxidanyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
SpectraBase Compound ID IQekyAx82rh
InChI InChI=1S/C24H36ClNO2/c1-22-13-11-21(27)26(3)20(22)8-7-17-18(22)9-14-23(2)19(17)10-15-24(23,28)12-5-4-6-16-25/h17-20,28H,4,6-11,13-16H2,1-3H3/t17-,18+,19+,20-,22-,23+,24+/m1/s1
InChIKey ZKYICTSKRHTRLQ-QHHRZPEUSA-N
Mol Weight 406.0 g/mol
Molecular Formula C24H36ClNO2
Exact Mass 405.243457 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID EzoY5a2BEJK
Name (1S,3as,3br,5ar,9ar,9bs,11As)-1-(5-chloranylpent-1-ynyl)-6,9A,11A-trimethyl-1-oxidanyl-2,3,3A,3B,4,5,5A,8,9,9B,10,11-dodecahydroindeno[5,4-F]quinolin-7-one
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 405.243457101 u
Formula C24H36ClNO2
InChI InChI=1S/C24H36ClNO2/c1-22-13-11-21(27)26(3)20(22)8-7-17-18(22)9-14-23(2)19(17)10-15-24(23,28)12-5-4-6-16-25/h17-20,28H,4,6-11,13-16H2,1-3H3/t17-,18+,19+,20-,22-,23+,24+/m1/s1
InChIKey ZKYICTSKRHTRLQ-QHHRZPEUSA-N
Molecular Weight 406.010 g/mol
SMILES [C@@]12([C@](N(C)C(CC2)=O)(CC[C@]2([C@@]3(CC[C@]([C@]3(CC[C@]12[H])C)(C#CCCCCl)O)[H])[H])[H])C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.879956