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Dimethyl (E)-2-(4-(4-(3-benzyl-1-chloro-5-methoxy-4-(methoxycarbonyl)-5-oxopent-1-en-1-yl)phenyl)-1,2-dihydronaphthalen-2-yl)malonate

View entire compound with spectra: 1 MS (GC)

Dimethyl (E)-2-(4-(4-(3-benzyl-1-chloro-5-methoxy-4-(methoxycarbonyl)-5-oxopent-1-en-1-yl)phenyl)-1,2-dihydronaphthalen-2-yl)malonate
SpectraBase Compound ID 2gOL0hR1jc3
InChI InChI=1S/C36H35ClO8/c1-42-33(38)31(34(39)43-2)26(18-22-10-6-5-7-11-22)21-30(37)24-16-14-23(15-17-24)29-20-27(19-25-12-8-9-13-28(25)29)32(35(40)44-3)36(41)45-4/h5-17,20-21,26-27,31-32H,18-19H2,1-4H3/b30-21+
InChIKey QWGDLAAUGZIQCN-MWAVMZGNSA-N
Mol Weight 631.1 g/mol
Molecular Formula C36H35ClO8
Exact Mass 630.202046 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID I7Fs23dm7ft
Name Dimethyl (E)-2-(4-(4-(3-benzyl-1-chloro-5-methoxy-4-(methoxycarbonyl)-5-oxopent-1-en-1-yl)phenyl)-1,2-dihydronaphthalen-2-yl)malonate
Appearance Colorless thick oil
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C36H35ClO8
InChI InChI=1S/C36H35ClO8/c1-42-33(38)31(34(39)43-2)26(18-22-10-6-5-7-11-22)21-30(37)24-16-14-23(15-17-24)29-20-27(19-25-12-8-9-13-28(25)29)32(35(40)44-3)36(41)45-4/h5-17,20-21,26-27,31-32H,18-19H2,1-4H3/b30-21+
InChIKey QWGDLAAUGZIQCN-MWAVMZGNSA-N
Ionization Type EI
Literature Reference DOI 10.1002/anie.201803541
Molecular Weight 631.121 g/mol
Quality 207
Reported Formula C36H35ClO8
SMILES COC(C(C(=O)OC)C(\C=C/(C1=CC=C(C=C1)C=1C2=C(CC(C1)C(C(=O)OC)C(OC)=O)C=CC=C2)Cl)CC1=CC=CC=C1)=O
SPLASH splash10-0kcu-5195301000-8cfc3eb60a6475a1d2c5
Sample Comments dr = 1:1
Source of Spectrum ACI-57-SM11-6ii (DOI: 10.1002/anie.201803541)
Wiley ID 1893186