![4-(Bromomethylene)-7a-methyl-1-[(1S)-1'-methyl-2'-[p-toluenesulfonyloxy)ethyl]-perhydroindene](/api/spectrum/D4FfxY7b7q0/structure.png?h=300&w=458 "4-(Bromomethylene)-7a-methyl-1-[(1S)-1'-methyl-2'-[p-toluenesulfonyloxy)ethyl]-perhydroindene")
| SpectraBase Compound ID | 3fRkXfxD5Iv |
|---|---|
| InChI | InChI=1S/C21H29BrO3S/c1-15-6-8-18(9-7-15)26(23,24)25-14-16(2)19-10-11-20-17(13-22)5-4-12-21(19,20)3/h6-9,13,16,19-20H,4-5,10-12,14H2,1-3H3/b17-13+/t16-,19-,20+,21-/m1/s1 |
| InChIKey | AZALKEGVNDVWOI-LGGVZGNTSA-N |
| Mol Weight | 441.42 g/mol |
| Molecular Formula | C21H29BrO3S |
| Exact Mass | 440.102079 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | D4FfxY7b7q0 |
|---|---|
| Name | 4-(Bromomethylene)-7A-methyl-1-[(1S)-1'-methyl-2'-[p-toluenesulfonyloxy)ethyl]-perhydroindene |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 440.102078965 u |
| Formula | C21H29BrO3S |
| InChI | InChI=1S/C21H29BrO3S/c1-15-6-8-18(9-7-15)26(23,24)25-14-16(2)19-10-11-20-17(13-22)5-4-12-21(19,20)3/h6-9,13,16,19-20H,4-5,10-12,14H2,1-3H3/b17-13+/t16-,19-,20+,21-/m1/s1 |
| InChIKey | AZALKEGVNDVWOI-LGGVZGNTSA-N |
| Molecular Weight | 441.424 g/mol |
| SMILES | C(OS(C1=CC=C(C=C1)C)(=O)=O)[C@]([C@@]1([C@@]2([C@@](\C(=C\Br)CCC2)([H])CC1)C)[H])(C)[H] |