| SpectraBase Compound ID | 3iQfpcbYhpZ |
|---|---|
| InChI | InChI=1S/C36H35F9O9/c1-23(22-53-29(47)32(50-3,35(40,41)42)25-16-10-6-11-17-25)27(54-30(48)33(51-4,36(43,44)45)26-18-12-7-13-19-26)20-21-52-28(46)31(49-2,34(37,38)39)24-14-8-5-9-15-24/h5-19,23,27H,20-22H2,1-4H3/t23-,27-,31+,32+,33+/m1/s1 |
| InChIKey | IWJCHOYASXGQMN-RLQFRGFASA-N |
| Mol Weight | 782.7 g/mol |
| Molecular Formula | C36H35F9O9 |
| Exact Mass | 782.213736 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | AEdZiHGmFyt |
|---|---|
| Name | (2R,3R)-2-Methylpentane-1,3,5-triyl (S)-(-)-tris(methoxytrifluoromethylphenylacetate) |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 782.213736165 u |
| Formula | C36H35F9O9 |
| InChI | InChI=1S/C36H35F9O9/c1-23(22-53-29(47)32(50-3,35(40,41)42)25-16-10-6-11-17-25)27(54-30(48)33(51-4,36(43,44)45)26-18-12-7-13-19-26)20-21-52-28(46)31(49-2,34(37,38)39)24-14-8-5-9-15-24/h5-19,23,27H,20-22H2,1-4H3/t23-,27-,31+,32+,33+/m1/s1 |
| InChIKey | IWJCHOYASXGQMN-RLQFRGFASA-N |
| Molecular Weight | 782.653 g/mol |
| SMILES | [C@](C(O[C@@]([C@@](COC([C@](C(F)(F)F)(C=1C=CC=CC1)OC)=O)(C)[H])(CCOC([C@](C(F)(F)F)(C1=CC=CC=C1)OC)=O)[H])=O)(C(F)(F)F)(C1=CC=CC=C1)OC |