di[(1R,2S,5R)-5-methyl-2-(1-methyl-1-phenylethyl)cyclohexyl](2'R,3'S)-2',3'-di(tert-butyl)succinate

SpectraBase Compound ID	7fN47TTmC1f
InChI	InChI=1S/C39H64O4/c1-25-19-21-28(36(3,4)5)30(23-25)42-34(40)32(37(6,7)8)33(38(9,10)11)35(41)43-31-24-26(2)20-22-29(31)39(12,13)27-17-15-14-16-18-27/h14-18,25-26,28-33H,19-24H2,1-13H3/t25-,26-,28-,29-,30-,31-,32-,33+/m1/s1
InChIKey	IODWXHDEZMNCLM-WHZRBUMLSA-N Google Search
Mol Weight	596.9 g/mol
Molecular Formula	C39H64O4
Exact Mass	596.480461 g/mol

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SpectraBase Spectrum ID	GxF6sb09NJV
Name	di[(1R,2S,5R)-5-methyl-2-(1-methyl-1-phenylethyl)cyclohexyl](2'R,3'S)-2',3'-di(tert-butyl)succinate
Copyright	Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula	C39H64O4
InChI	InChI=1S/C39H64O4/c1-25-19-21-28(36(3,4)5)30(23-25)42-34(40)32(37(6,7)8)33(38(9,10)11)35(41)43-31-24-26(2)20-22-29(31)39(12,13)27-17-15-14-16-18-27/h14-18,25-26,28-33H,19-24H2,1-13H3/t25-,26-,28-,29-,30-,31-,32-,33+/m1/s1
InChIKey	IODWXHDEZMNCLM-WHZRBUMLSA-N
Instrument Name	Finnigan MAT, Varian Saturn II
Ionization Type	EI
Literature Reference DOI	10.3762/bjoc.13.5
Molecular Weight	596.937 g/mol
Optical Rotation	[a]D20 = -33.8 (c = 1.0, trichloromethane)
SMILES	C1[C@](C[C@]([C@@](C1)(C(c1ccccc1)(C)C)[H])(OC([C@]([C@](C(O[C@]1([C@@](CC[C@](C1)(C)[H])(C(C)(C)C)[H])[H])=O)(C(C)(C)C)[H])(C(C)(C)C)[H])=O)[H])(C)[H]
SPLASH	splash10-0avr-9410000000-e88c381453cff4b9f0a9
Source of Spectrum	BJO-13-SM23-29b
Wiley ID	1848333