| SpectraBase Spectrum ID |
5nsJ97FsQ0U |
| Name |
Methyl 8-oxo-8,9seco-labdan-15-oate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
338.282095081 u |
| Formula |
C21H38O3 |
| InChI |
InChI=1S/C21H38O3/c1-16(15-19(23)24-6)9-7-13-21(5)14-8-12-20(3,4)18(21)11-10-17(2)22/h16,18H,7-15H2,1-6H3/t16-,18-,21-/m0/s1 |
| InChIKey |
GCJBVUQXSCMZQD-MDKPJZGXSA-N |
| Molecular Weight |
338.532 g/mol |
| SMILES |
[C@@]1([C@@](CCC[C@@](CC(=O)OC)(C)[H])(CCCC1(C)C)C)(CCC(=O)C)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.973568 |
