| SpectraBase Spectrum ID |
fNY7qYjqZe |
| Name |
(1S,2S,4R,8S)-2-[bis(Methylthio)methyl]-2,4-dimethoxy-3-oxo-8-bicyclo[2.2.2]oct-5-enecarboxylic acid ethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
360.106516216 u |
| Formula |
C16H24O5S2 |
| InChI |
InChI=1S/C16H24O5S2/c1-6-21-12(17)11-9-10-7-8-15(11,19-2)13(18)16(10,20-3)14(22-4)23-5/h7-8,10-11,14H,6,9H2,1-5H3/t10-,11-,15-,16+/m1/s1 |
| InChIKey |
ZVGWCGLEGWNCJH-WVATUKLVSA-N |
| Molecular Weight |
360.483 g/mol |
| SMILES |
C1([C@@]2([C@](C(=O)OCC)([H])C[C@]([C@]1(C(SC)SC)OC)(C=C2)[H])OC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.8292 |
![(1S,2S,4R,8S)-2-[bis(methylthio)methyl]-2,4-dimethoxy-3-oxo-8-bicyclo[2.2.2]oct-5-enecarboxylic acid ethyl ester](/api/spectrum/fNY7qYjqZe/structure.png?h=300&w=458 "(1S,2S,4R,8S)-2-[bis(methylthio)methyl]-2,4-dimethoxy-3-oxo-8-bicyclo[2.2.2]oct-5-enecarboxylic acid ethyl ester")
