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2-((5S,6S)-6-(3-(((tert-butoxycarbonyl)(methyl)amino)methyl)-2-iodo-6-methoxyphenoxy)-5-hydroxycyclohex-1-en-1-yl)ethyl acetate

View entire compound with spectra: 1 MS (GC)

2-((5S,6S)-6-(3-(((tert-butoxycarbonyl)(methyl)amino)methyl)-2-iodo-6-methoxyphenoxy)-5-hydroxycyclohex-1-en-1-yl)ethyl acetate
SpectraBase Compound ID XDUEvNADWu
InChI InChI=1S/C24H34INO7/c1-15(27)31-13-12-16-8-7-9-18(28)21(16)32-22-19(30-6)11-10-17(20(22)25)14-26(5)23(29)33-24(2,3)4/h8,10-11,18,21,28H,7,9,12-14H2,1-6H3/t18-,21-/m0/s1
InChIKey QBKDZZWEYONQJK-RXVVDRJESA-N
Mol Weight 575.4 g/mol
Molecular Formula C24H34INO7
Exact Mass 575.137997 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 1Xt7jrYVrAl
Name 2-((5S,6S)-6-(3-(((tert-butoxycarbonyl)(methyl)amino)methyl)-2-iodo-6-methoxyphenoxy)-5-hydroxycyclohex-1-en-1-yl)ethyl acetate
Appearance Oil
Copyright Copyright © 2020-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 575.137997432 u
Formula C24H34INO7
InChI InChI=1S/C24H34INO7/c1-15(27)31-13-12-16-8-7-9-18(28)21(16)32-22-19(30-6)11-10-17(20(22)25)14-26(5)23(29)33-24(2,3)4/h8,10-11,18,21,28H,7,9,12-14H2,1-6H3/t18-,21-/m0/s1
InChIKey QBKDZZWEYONQJK-RXVVDRJESA-N
Ionization Type EI Positive ion
Literature Reference DOI 10.1002/chem.201603735
Molecular Weight 575.440 g/mol
Optical Rotation [a]D20 = +16.7 (c = 1.8, CHCl3)
Reported Formula C24H34NIO7
SMILES O[C@@]1([C@@](OC2=C(C(CN(C(OC(C)(C)C)=O)C)=CC=C2OC)I)(C(=CCC1)CCOC(C)=O)[H])[H]
SPLASH splash10-03di-0093100000-bb0b8e13cf84359391ad
Source of Spectrum QE-22-SM9-13 (DOI: 10.1002/chem.201603735)
Thin-Layer Chromatography 0.28 (hexanes/EtOAc, 1:1)
Wiley ID 1905171