![1,2,4-tri[O-acetyl]conduritol](/api/spectrum/KPbRcWqolne/structure.png?h=300&w=458 "1,2,4-tri[O-acetyl]conduritol")
| SpectraBase Compound ID | BFBok5FKFmG |
|---|---|
| InChI | InChI=1S/C12H16O7/c1-6(13)17-9-4-5-10(18-7(2)14)12(11(9)16)19-8(3)15/h4-5,9-12,16H,1-3H3 |
| InChIKey | PVJVHGQHNXVKEP-UHFFFAOYSA-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 | KPbRcWqolne |
|---|---|
| Name | 1,2,4-tri[o-Acetyl]conduritol |
| 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/c1-6(13)17-9-4-5-10(18-7(2)14)12(11(9)16)19-8(3)15/h4-5,9-12,16H,1-3H3 |
| InChIKey | PVJVHGQHNXVKEP-UHFFFAOYSA-N |
| SMILES | C1(C(C(C(C=C1)OC(=O)C)O)OC(=O)C)OC(=O)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.930632 |