| SpectraBase Compound ID | 1xsio161y6T |
|---|---|
| InChI | InChI=1S/C12H16O7/c1-16-8-5-18-9(13)3-6-7(11(14)17-2)4-19-12(15)10(6)8/h4,6,8,10,12,15H,3,5H2,1-2H3/t6-,8?,10+,12-/m1/s1 |
| InChIKey | YBQHLBWRZXLABC-ZZHDWVBTSA-N |
| Mol Weight | 272.25 g/mol |
| Molecular Formula | C12H16O7 |
| Exact Mass | 272.089603 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | AyhfOM8OHan |
|---|---|
| Name | Jasmolactone E |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 272.089602848 u |
| Formula | C12H16O7 |
| InChI | InChI=1S/C12H16O7/c1-16-8-5-18-9(13)3-6-7(11(14)17-2)4-19-12(15)10(6)8/h4,6,8,10,12,15H,3,5H2,1-2H3/t6-,8?,10+,12-/m1/s1 |
| InChIKey | YBQHLBWRZXLABC-ZZHDWVBTSA-N |
| SMILES | C=1([C@@]2([C@](C(COC(C2)=O)OC)([H])[C@@](OC1)(O)[H])[H])C(=O)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.818857 |