| SpectraBase Spectrum ID |
8uuoLeBvxkl |
| Name |
[(6E,12Z)-11-Acetyloxy-3A-hydroxy-2,5,8,8,12-pentamethyl-4,9-dioxo-2,3,5,10,11,13A-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate, ac derivative |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
538.256668176 u |
| Formula |
C31H38O8 |
| InChI |
InChI=1S/C31H38O8/c1-18-13-14-30(6,7)26(34)16-25(37-21(4)32)19(2)15-24-27(38-29(36)23-11-9-8-10-12-23)20(3)17-31(24,28(18)35)39-22(5)33/h8-15,18,20,24-25,27H,16-17H2,1-7H3/b14-13+,19-15- |
| InChIKey |
VWSCEDLUJPCZIA-MYCMRBOKSA-N |
| Molecular Weight |
538.637 g/mol |
| SMILES |
C12C(CC(C2OC(C2=CC=CC=C2)=O)C)(C(C(\C=C\C(C)(C)C(CC(\C(=C/1)C)OC(=O)C)=O)C)=O)OC(=O)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.918979 |
![[(6E,12Z)-11-Acetyloxy-3A-hydroxy-2,5,8,8,12-pentamethyl-4,9-dioxo-2,3,5,10,11,13A-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate, ac derivative](/api/spectrum/8uuoLeBvxkl/structure.png?h=300&w=458 "[(6E,12Z)-11-Acetyloxy-3A-hydroxy-2,5,8,8,12-pentamethyl-4,9-dioxo-2,3,5,10,11,13A-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate, ac derivative")
