| SpectraBase Compound ID | HtUPMMNFFEA |
|---|---|
| InChI | InChI=1S/C39H42O8/c1-4-5-6-7-14-19-31(40)21-30-22-32(44-3)24-35(45-25-28-15-10-8-11-16-28)37(30)39(43)47-33-20-27(2)36(34(41)23-33)38(42)46-26-29-17-12-9-13-18-29/h8-13,15-18,20,22-24,41H,4-7,14,19,21,25-26H2,1-3H3 |
| InChIKey | HKBGOAIPNCIAOT-UHFFFAOYSA-N |
| Mol Weight | 638.8 g/mol |
| Molecular Formula | C39H42O8 |
| Exact Mass | 638.287968 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | FbFT8r6CLvG |
|---|---|
| Name | Benzyl 2'-o-benzylisopatagonate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 638.287968304 u |
| Formula | C39H42O8 |
| InChI | InChI=1S/C39H42O8/c1-4-5-6-7-14-19-31(40)21-30-22-32(44-3)24-35(45-25-28-15-10-8-11-16-28)37(30)39(43)47-33-20-27(2)36(34(41)23-33)38(42)46-26-29-17-12-9-13-18-29/h8-13,15-18,20,22-24,41H,4-7,14,19,21,25-26H2,1-3H3 |
| InChIKey | HKBGOAIPNCIAOT-UHFFFAOYSA-N |
| Molecular Weight | 638.757 g/mol |
| SMILES | C=1(C(OC=2C=C(O)C(=C(C2)C)C(OCC2=CC=CC=C2)=O)=O)C(=CC(=CC1CC(=O)CCCCCCC)OC)OCC=1C=CC=CC1 |