![2-Tert-butyl-5-[.alpha.-(4-benzyloxy-3-methoxybenzyl)]-5-(4-benzyloxy-3-methoxybenzyl)-4-oxodioxolan-5-acetic acid](/api/spectrum/IuD9tBeiUZ0/structure.png?h=300&w=458 "2-Tert-butyl-5-[.alpha.-(4-benzyloxy-3-methoxybenzyl)]-5-(4-benzyloxy-3-methoxybenzyl)-4-oxodioxolan-5-acetic acid")
| SpectraBase Compound ID | H1rZZJ4aYf0 |
|---|---|
| InChI | InChI=1S/C39H42O9/c1-38(2,3)37-47-36(42)39(48-37,23-29-17-19-32(34(22-29)44-5)46-25-27-14-10-7-11-15-27)30(35(40)41)20-28-16-18-31(33(21-28)43-4)45-24-26-12-8-6-9-13-26/h6-19,21-22,30,37H,20,23-25H2,1-5H3,(H,40,41)/t30-,37+,39-/m0/s1 |
| InChIKey | XTYIVWNNNXBHCN-DDZSGTBJSA-N |
| Mol Weight | 654.8 g/mol |
| Molecular Formula | C39H42O9 |
| Exact Mass | 654.282883 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | IuD9tBeiUZ0 |
|---|---|
| Name | 2-Tert-butyl-5-[.alpha.-(4-benzyloxy-3-methoxybenzyl)]-5-(4-benzyloxy-3-methoxybenzyl)-4-oxodioxolan-5-acetic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 654.282882923 u |
| Formula | C39H42O9 |
| InChI | InChI=1S/C39H42O9/c1-38(2,3)37-47-36(42)39(48-37,23-29-17-19-32(34(22-29)44-5)46-25-27-14-10-7-11-15-27)30(35(40)41)20-28-16-18-31(33(21-28)43-4)45-24-26-12-8-6-9-13-26/h6-19,21-22,30,37H,20,23-25H2,1-5H3,(H,40,41)/t30-,37+,39-/m0/s1 |
| InChIKey | XTYIVWNNNXBHCN-DDZSGTBJSA-N |
| Molecular Weight | 654.756 g/mol |
| SMILES | [C@]1(C(O[C@](O1)(C(C)(C)C)[H])=O)([C@](C(=O)O)(CC1=CC(OC)=C(C=C1)OCC1=CC=CC=C1)[H])CC1=CC(OC)=C(C=C1)OCC=1C=CC=CC1 |