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 |