| SpectraBase Spectrum ID |
48c5JsZpDMh |
| Name |
Methyl (1S*,2S*,4R*)-5-bromo-8,8-dimethoxy-1-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
332.025936642 u |
| Formula |
C13H17BrO5 |
| InChI |
InChI=1S/C13H17BrO5/c1-12-6-9(14)7(5-8(12)10(15)17-2)13(18-3,19-4)11(12)16/h6-8H,5H2,1-4H3/t7-,8+,12+/m0/s1 |
| InChIKey |
LYVJLAMJPLRXOX-JOAULVNJSA-N |
| Molecular Weight |
333.178 g/mol |
| SMILES |
[C@]12(C(C(OC)(OC)[C@](C[C@@]2(C(=O)OC)[H])([H])C(=C1)Br)=O)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.962888 |
![Methyl (1S*,2S*,4R*)-5-bromo-8,8-dimethoxy-1-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate](/api/spectrum/48c5JsZpDMh/structure.png?h=300&w=458 "Methyl (1S*,2S*,4R*)-5-bromo-8,8-dimethoxy-1-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate")
