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diethyl 2-benzyl-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate
SpectraBase Compound ID 3zDMT2WgAjc
InChI InChI=1S/C25H27NO5/c1-3-30-23(28)25(24(29)31-4-2)20-13-9-8-12-18(20)14-19-16-26(22(27)21(19)25)15-17-10-6-5-7-11-17/h5-13,19,21H,3-4,14-16H2,1-2H3
InChIKey MDVAOGJJRNWRQZ-UHFFFAOYSA-N
Mol Weight 421.49 g/mol
Molecular Formula C25H27NO5
Exact Mass 421.188923 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 1FABYoLDLps
Name diethyl 2-benzyl-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate
Appearance Pale yellow oil
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Formula C25H27NO5
InChI InChI=1S/C25H27NO5/c1-3-30-23(28)25(24(29)31-4-2)20-13-9-8-12-18(20)14-19-16-26(22(27)21(19)25)15-17-10-6-5-7-11-17/h5-13,19,21H,3-4,14-16H2,1-2H3
InChIKey MDVAOGJJRNWRQZ-UHFFFAOYSA-N
Ionization Type EI
Literature Reference DOI 10.1002/ejoc.201801508
Molecular Weight 421.493 g/mol
Reported Formula C25H27NO5
SMILES C(N1CC2Cc3ccccc3C(C(=O)OCC)(C(=O)OCC)C2C1=O)c1ccccc1
SPLASH splash10-0006-9002400000-b156f3fc770b98942c80
Source of Spectrum U1-2019-211-3a
Thin-Layer Chromatography Rf = 0.5 (hexane/diethyl ether, 1:4)
Wiley ID 1843595