| SpectraBase Spectrum ID |
7JHufECct9K |
| Name |
Methyl 9(S)-9-methyl-8-oxo-8,9-seco-labdan-15-oate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
352.297745145 u |
| Formula |
C22H40O3 |
| InChI |
InChI=1S/C22H40O3/c1-16(15-20(24)25-7)9-10-17(2)22(6)14-8-13-21(4,5)19(22)12-11-18(3)23/h16-17,19H,8-15H2,1-7H3/t16-,17+,19-,22+/m0/s1 |
| InChIKey |
URVRIJGXPPIOGD-WCIYBSDLSA-N |
| Molecular Weight |
352.559 g/mol |
| SMILES |
[C@@]1([C@](C(C)(C)CCC1)(CCC(=O)C)[H])([C@@](CC[C@@](CC(=O)OC)(C)[H])(C)[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.983819 |
