| SpectraBase Spectrum ID |
68tc6M9LOEl |
| Name |
3,10-Dithia-tricyclo[11.2.2.2*5,8*]nonadeca-1(16),5,7,13(17),14,18-hexaene-7,19-dicarboxylic acid dimethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
402.095951532 u |
| Formula |
C21H22O4S2 |
| InChI |
InChI=1S/C21H22O4S2/c1-24-20(22)18-10-17-13-27-11-15-5-3-14(4-6-15)7-8-26-12-16(18)9-19(17)21(23)25-2/h3-6,9-10H,7-8,11-13H2,1-2H3 |
| InChIKey |
KXHROPMHBAPQAS-UHFFFAOYSA-N |
| Molecular Weight |
402.523 g/mol |
| SMILES |
C=1(C=C2CSCC=3C=CC(CCSCC1C=C2C(=O)OC)=CC3)C(=O)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.889164 |
![3,10-Dithia-tricyclo[11.2.2.2*5,8*]nonadeca-1(16),5,7,13(17),14,18-hexaene-7,19-dicarboxylic acid dimethyl ester](/api/spectrum/68tc6M9LOEl/structure.png?h=300&w=458 "3,10-Dithia-tricyclo[11.2.2.2*5,8*]nonadeca-1(16),5,7,13(17),14,18-hexaene-7,19-dicarboxylic acid dimethyl ester")
