| SpectraBase Compound ID | 3dsMrembfST |
|---|---|
| InChI | InChI=1S/C21H34O4/c1-7-14(2)15(22)13-17-19(3)10-8-11-20(4,18(23)25-6)16(19)9-12-21(17,5)24/h7,16-17,24H,8-13H2,1-6H3/b14-7+/t16?,17?,19?,20?,21-/m1/s1 |
| InChIKey | JBIDWCUCFHBRLQ-HYFAXXKCSA-N |
| Mol Weight | 350.5 g/mol |
| Molecular Formula | C21H34O4 |
| Exact Mass | 350.24571 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | EC7woG8hFf9 |
|---|---|
| Name | Methyl 8.alpha.-hydroxy-12-oxo-labd-13-E-en-19-oate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 350.245709571 u |
| Formula | C21H34O4 |
| InChI | InChI=1S/C21H34O4/c1-7-14(2)15(22)13-17-19(3)10-8-11-20(4,18(23)25-6)16(19)9-12-21(17,5)24/h7,16-17,24H,8-13H2,1-6H3/b14-7+/t16?,17?,19?,20?,21-/m1/s1 |
| InChIKey | JBIDWCUCFHBRLQ-HYFAXXKCSA-N |
| Molecular Weight | 350.499 g/mol |
| SMILES | C12(C(C(C(=O)OC)(C)CCC2)CC[C@](C1CC(\C(=C\C)C)=O)(O)C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.860511 |