| SpectraBase Spectrum ID |
7670DAvsXfX |
| Name |
(3as*,8R*,8as*,8br*)-2,5-Diphenyl-3A,4,6,7,8A,8B-hexahydro-8-(2',2'-dichloromethylcarbonylamino)cyclopent[E]isoindole-1,3(2H,3ah)-dione |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
468.100747973 u |
| Formula |
C25H22Cl2N2O3 |
| InChI |
InChI=1S/C25H22Cl2N2O3/c26-22(27)23(30)28-19-12-11-16-17(14-7-3-1-4-8-14)13-18-21(20(16)19)25(32)29(24(18)31)15-9-5-2-6-10-15/h1-10,18-22H,11-13H2,(H,28,30)/t18-,19+,20-,21-/m0/s1 |
| InChIKey |
JMGLFWXNNAKURK-WOZUAGRISA-N |
| Molecular Weight |
469.368 g/mol |
| SMILES |
C12=C(C[C@]3([C@@]([C@@]2([C@@](CC1)(NC(C(Cl)Cl)=O)[H])[H])(C(N(C3=O)C1=CC=CC=C1)=O)[H])[H])C1=CC=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.938913 |
![(3aS*,8R*,8aS*,8bR*)-2,5-Diphenyl-3a,4,6,7,8a,8b-hexahydro-8-(2',2'-dichloromethylcarbonylamino)cyclopent[e]isoindole-1,3(2H,3aH)-dione](/api/spectrum/7670DAvsXfX/structure.png?h=300&w=458 "(3aS*,8R*,8aS*,8bR*)-2,5-Diphenyl-3a,4,6,7,8a,8b-hexahydro-8-(2',2'-dichloromethylcarbonylamino)cyclopent[e]isoindole-1,3(2H,3aH)-dione")
