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Di[(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl] (2'R,3'R)-2',3'- di(tert-butyl)succinate
SpectraBase Compound ID IdmLh1HsQfs
InChI InChI=1S/C32H58O4/c1-19(2)23-15-13-21(5)17-25(23)35-29(33)27(31(7,8)9)28(32(10,11)12)30(34)36-26-18-22(6)14-16-24(26)20(3)4/h19-28H,13-18H2,1-12H3/t21-,22-,23+,24+,25-,26-,27+,28+/m1/s1
InChIKey ZXSBLJNEWZZXEU-DNDKEACUSA-N
Mol Weight 506.8 g/mol
Molecular Formula C32H58O4
Exact Mass 506.43351 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID Aa8gLdfBlFP
Name Di[(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl] (2'R,3'R)-2',3'- di(tert-butyl)succinate
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C32H58O4
InChI InChI=1S/C32H58O4/c1-19(2)23-15-13-21(5)17-25(23)35-29(33)27(31(7,8)9)28(32(10,11)12)30(34)36-26-18-22(6)14-16-24(26)20(3)4/h19-28H,13-18H2,1-12H3/t21-,22-,23+,24+,25-,26-,27+,28+/m1/s1
InChIKey ZXSBLJNEWZZXEU-DNDKEACUSA-N
Instrument Name Finnigan MAT, Varian Saturn II
Ionization Type EI
Literature Reference DOI 10.3762/bjoc.13.5
Molecular Weight 506.812 g/mol
Optical Rotation [a]D20 = -89.8 (c = 0.9, trichloromethane)
SMILES C1[C@](C[C@]([C@@](C1)(C(C)C)[H])(OC([C@]([C@@](C(O[C@]1([C@@](CC[C@](C1)(C)[H])(C(C)C)[H])[H])=O)(C(C)(C)C)[H])(C(C)(C)C)[H])=O)[H])(C)[H]
SPLASH splash10-01q9-3292000000-9d767d7d16d080e0e0d3
Sample Comments dr = 1.39
Source of Spectrum BJO-13-SM21-27a
Wiley ID 1848327