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tert-Butyl 3-((tert-butyldiphenylsiloxy)methyl)-2-(3-((2R,3S)-3-(1-(triethylsiloxy)vinyl)oxiran-2-yl)-propyl)-1H-pyrrole-1-carboxylate
SpectraBase Compound ID 92IfsvkzyYD
InChI InChI=1S/C39H57NO5Si2/c1-11-46(12-2,13-3)45-30(4)36-35(43-36)26-20-25-34-31(27-28-40(34)37(41)44-38(5,6)7)29-42-47(39(8,9)10,32-21-16-14-17-22-32)33-23-18-15-19-24-33/h14-19,21-24,27-28,35-36H,4,11-13,20,25-26,29H2,1-3,5-10H3/t35-,36-/m1/s1
InChIKey ULLWGNCYHFWVRI-LQFQNGICSA-N
Mol Weight 676.1 g/mol
Molecular Formula C39H57NO5Si2
Exact Mass 675.377527 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 18kCiEwOAVI
Name tert-Butyl 3-((tert-butyldiphenylsiloxy)methyl)-2-(3-((2R,3S)-3-(1-(triethylsiloxy)vinyl)oxiran-2-yl)-propyl)-1H-pyrrole-1-carboxylate
Appearance Pale yellow oil
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 675.377527004 u
Formula C39H57NO5Si2
InChI InChI=1S/C39H57NO5Si2/c1-11-46(12-2,13-3)45-30(4)36-35(43-36)26-20-25-34-31(27-28-40(34)37(41)44-38(5,6)7)29-42-47(39(8,9)10,32-21-16-14-17-22-32)33-23-18-15-19-24-33/h14-19,21-24,27-28,35-36H,4,11-13,20,25-26,29H2,1-3,5-10H3/t35-,36-/m1/s1
InChIKey ULLWGNCYHFWVRI-LQFQNGICSA-N
Instrument Name Finnigan MAT 95 or API QSTAR PULSAR iLC/MS/TOF
Ionization Type EI
Literature Reference DOI 10.1002/anie.201711439
Molecular Weight 676.057 g/mol
Optical Rotation [a]D21.8 = +11.1 (c = 1.00, DCM)
Reported Formula C39H57NO5Si2
SMILES C(OC(C)(C)C)(=O)N1C(=C(C=C1)CO[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C)CCC[C@@]1([C@@](C(O[Si](CC)(CC)CC)=C)(O1)[H])[H]
SPLASH splash10-0002-0900000000-dfbc849c9d260787c27c
Sample Comments 98.5% ee
Source of Spectrum ACI-57-SM79-(+)-9 (DOI: 10.1002/anie.201711439)
Thin-Layer Chromatography 0.59 (EtOAc/hexane, 5%)
Wiley ID 1890638