| SpectraBase Spectrum ID |
KenDp72r609 |
| Name |
2-[.alpha.-(2-Hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)-3-nitrobenzyl]-5,5-dimethyl-1,3-cyclohexanedione |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
413.183837587 u |
| Formula |
C23H27NO6 |
| InChI |
InChI=1S/C23H27NO6/c1-22(2)9-15(25)20(16(26)10-22)19(13-6-5-7-14(8-13)24(29)30)21-17(27)11-23(3,4)12-18(21)28/h5-8,19-20,27H,9-12H2,1-4H3 |
| InChIKey |
CFBWCJXUJAXVIT-UHFFFAOYSA-N |
| Molecular Weight |
413.470 g/mol |
| SMILES |
C1=CC(=CC(=C1)N(=O)=O)C(C1C(CC(CC1=O)(C)C)=O)C=1C(CC(CC1O)(C)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.974785 |
![2-[.alpha.-(2-Hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)-3-nitrobenzyl]-5,5-dimethyl-1,3-cyclohexanedione](/api/spectrum/KenDp72r609/structure.png?h=300&w=458 "2-[.alpha.-(2-Hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)-3-nitrobenzyl]-5,5-dimethyl-1,3-cyclohexanedione")
