| SpectraBase Compound ID | IwCiaLIhfDW |
|---|---|
| InChI | InChI=1S/C12H20O4/c1-4-5-6-10(15-3)11-7-9(14-2)8-12(13)16-11/h8,10-11H,4-7H2,1-3H3/t10-,11-/m0/s1 |
| InChIKey | PXSQCYKWQXNXLL-QWRGUYRKSA-N |
| Mol Weight | 228.29 g/mol |
| Molecular Formula | C12H20O4 |
| Exact Mass | 228.136159 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6E2wbVIm0sb |
|---|---|
| Name | Pestalotin, me derivative |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 228.136159120 u |
| Formula | C12H20O4 |
| InChI | InChI=1S/C12H20O4/c1-4-5-6-10(15-3)11-7-9(14-2)8-12(13)16-11/h8,10-11H,4-7H2,1-3H3/t10-,11-/m0/s1 |
| InChIKey | PXSQCYKWQXNXLL-QWRGUYRKSA-N |
| Molecular Weight | 228.288 g/mol |
| SMILES | C1[C@](OC(C=C1OC)=O)([C@](CCCC)(OC)[H])[H] |