| SpectraBase Spectrum ID |
31tt3tgM1HJ |
| Name |
(3aR,5R,7aR,Z)-5-(4-bromophenyl)-4-ethylidene-2-((4-methylphenyl)sulfonyl)-2,3,3a,4,5,7a-hexahydro-1H-isoindole |
| Appearance |
Oil |
| Copyright |
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
457.071113189 u |
| Formula |
C23H24BrNO2S |
| InChI |
InChI=1S/C23H24BrNO2S/c1-3-21-22(17-6-9-19(24)10-7-17)13-8-18-14-25(15-23(18)21)28(26,27)20-11-4-16(2)5-12-20/h3-13,18,22-23H,14-15H2,1-2H3/b21-3-/t18-,22+,23+/m0/s1 |
| InChIKey |
RIFHYWRLOLYUNA-WOIPDKDSSA-N |
| Ionization Type |
EI |
| Literature Reference DOI |
10.1002/anie.202211635 |
| Molecular Weight |
458.414 g/mol |
| Optical Rotation |
[a]D24 = +8.3 (c = 0.68, CHCl3) |
| Reported Formula |
C23H24(79)BrNO2S |
| SMILES |
[C@@]12(C=C[C@@](\C([C@@]2(CN(C1)S(C1=CC=C(C=C1)C)(=O)=O)[H])=C\C)(C1=CC=C(C=C1)Br)[H])[H] |
| SPLASH |
splash10-0002-0900000000-7eff8dec172519a9d755 |
| Sample Comments |
86% ee |
| Source of Spectrum |
ACI-61-SM64-(3aR,5R,7aR,Z)-2u, QAN-5-119 (DOI: 10.1002/anie.202211635) |
| Wiley ID |
1899648 |
