| SpectraBase Spectrum ID |
Hx7BRsEVC5u |
| Name |
(+)-[3as,4S,7R,7as.(S)R]-2-methyl-4-phenyl-7-(p-tolylsulfinyl)-3A,4,7,7A-tetrahydroisodole-1,3-dione |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
379.124214711 u |
| Formula |
C22H21NO3S |
| InChI |
InChI=1S/C22H21NO3S/c1-14-8-10-16(11-9-14)27(26)18-13-12-17(15-6-4-3-5-7-15)19-20(18)22(25)23(2)21(19)24/h3-13,17-20H,1-2H3/t17-,18-,19+,20+,27?/m1/s1 |
| InChIKey |
ZKXYTQWFIVCDMX-KQLAAARZSA-N |
| Molecular Weight |
379.474 g/mol |
| SMILES |
[C@@]12(C(N(C)C([C@]2([C@@](C=2C=CC=CC2)(C=C[C@]1(S(C1=CC=C(C=C1)C)=O)[H])[H])[H])=O)=O)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.808451 |
![(+)-[3as,4S,7R,7as.(S)R]-2-methyl-4-phenyl-7-(p-tolylsulfinyl)-3A,4,7,7A-tetrahydroisodole-1,3-dione](/api/spectrum/Hx7BRsEVC5u/structure.png?h=300&w=458 "(+)-[3as,4S,7R,7as.(S)R]-2-methyl-4-phenyl-7-(p-tolylsulfinyl)-3A,4,7,7A-tetrahydroisodole-1,3-dione")
