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(1S,2R,5R,7S,9R)-5-[(1'S)-1'-Hydroxy-1'-phenyl-1'-ethyl)]-10,10-dimethyl-4-oxa-6-thiatricyclo[7.1.1.0(2,7)]undecane
SpectraBase Compound ID EUeegPr9YBt
InChI InChI=1S/C19H26O2S/c1-18(2)13-9-15(18)14-11-21-17(22-16(14)10-13)19(3,20)12-7-5-4-6-8-12/h4-8,13-17,20H,9-11H2,1-3H3/t13-,14+,15+,16+,17-,19+/m1/s1
InChIKey CGKSBWAWOKLMKB-OPOJWMGLSA-N
Mol Weight 318.48 g/mol
Molecular Formula C19H26O2S
Exact Mass 318.165351 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID DtPojQoJUJT
Name (1S,2R,5R,7S,9R)-5-[(1'S)-1'-Hydroxy-1'-phenyl-1'-ethyl)]-10,10-dimethyl-4-oxa-6-thiatricyclo[7.1.1.0(2,7)]undecane
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 318.165351249 u
Formula C19H26O2S
InChI InChI=1S/C19H26O2S/c1-18(2)13-9-15(18)14-11-21-17(22-16(14)10-13)19(3,20)12-7-5-4-6-8-12/h4-8,13-17,20H,9-11H2,1-3H3/t13-,14+,15+,16+,17-,19+/m1/s1
InChIKey CGKSBWAWOKLMKB-OPOJWMGLSA-N
Molecular Weight 318.475 g/mol
SMILES [C@@]12([C@]3([C@@](S[C@@](OC3)([C@](C3=CC=CC=C3)(O)C)[H])(C[C@@](C2)(C1(C)C)[H])[H])[H])[H]
Spectrum/Structure Validation Score (Vapor Phase IR) 0.938294