| SpectraBase Compound ID | 2wHfIN1GTRG |
|---|---|
| InChI | InChI=1S/C20H34O3/c1-6-17(2)12-8-15-18(3)10-7-11-19(4,16(21)22)14(18)9-13-20(15,5)23-17/h14-15H,6-13H2,1-5H3,(H,21,22)/t14-,15-,17+,18+,19?,20-/m1/s1 |
| InChIKey | QJVHORQUFMWBBW-JDRWGOTFSA-N |
| Mol Weight | 322.5 g/mol |
| Molecular Formula | C20H34O3 |
| Exact Mass | 322.250795 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | g7mVcHsxeW |
|---|---|
| Name | 8,13-Epoxy-labdan-19-oic acid |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 322.250794952 u |
| Formula | C20H34O3 |
| InChI | InChI=1S/C20H34O3/c1-6-17(2)12-8-15-18(3)10-7-11-19(4,16(21)22)14(18)9-13-20(15,5)23-17/h14-15H,6-13H2,1-5H3,(H,21,22)/t14-,15-,17+,18+,19?,20-/m1/s1 |
| InChIKey | QJVHORQUFMWBBW-JDRWGOTFSA-N |
| Molecular Weight | 322.489 g/mol |
| SMILES | [C@@]12([C@](C(C(=O)O)(C)CCC2)(CC[C@@]2([C@@]1(CC[C@@](CC)(C)O2)[H])C)[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.941723 |