| SpectraBase Spectrum ID |
6KcQkDLoBUh |
| Name |
6-o-Isobutyrylbritannilactone, acetate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
378.204238680 u |
| Formula |
C21H30O6 |
| InChI |
InChI=1S/C21H30O6/c1-11(2)20(23)27-19-17(12(3)8-7-9-25-15(6)22)13(4)10-16-18(19)14(5)21(24)26-16/h11-12,16,18-19H,5,7-10H2,1-4,6H3/t12-,16+,18+,19+/m0/s1 |
| InChIKey |
XHBHYMSLBWDFRZ-ZLKDORHNSA-N |
| Molecular Weight |
378.465 g/mol |
| SMILES |
[C@]12([C@]([C@@](C(=C(C2)C)[C@](CCCOC(=O)C)(C)[H])(OC(C(C)C)=O)[H])(C(=C)C(O1)=O)[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.801648 |
