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Diethyl (3R,7aR)-1,1-dimethyl-4-(prop-1-en-2-yl)-3-(4-(trifluoromethyl)phenyl)-3,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6(1H)-dicarboxylate

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Diethyl (3R,7aR)-1,1-dimethyl-4-(prop-1-en-2-yl)-3-(4-(trifluoromethyl)phenyl)-3,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6(1H)-dicarboxylate
SpectraBase Compound ID DAhiAa3fvBs
InChI InChI=1S/C26H31F3O5/c1-7-32-22(30)25(23(31)33-8-2)13-18-19(14-25)24(5,6)34-21(20(18)15(3)4)16-9-11-17(12-10-16)26(27,28)29/h9-12,19,21H,3,7-8,13-14H2,1-2,4-6H3/t19-,21-/m1/s1
InChIKey AKFKCBARPHBJRH-TZIWHRDSSA-N
Mol Weight 480.52 g/mol
Molecular Formula C26H31F3O5
Exact Mass 480.212359 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID F77HT9eE496
Name Diethyl (3R,7aR)-1,1-dimethyl-4-(prop-1-en-2-yl)-3-(4-(trifluoromethyl)phenyl)-3,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6(1H)-dicarboxylate
Appearance Colourless oil
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 480.212358582 u
Formula C26H31F3O5
InChI InChI=1S/C26H31F3O5/c1-7-32-22(30)25(23(31)33-8-2)13-18-19(14-25)24(5,6)34-21(20(18)15(3)4)16-9-11-17(12-10-16)26(27,28)29/h9-12,19,21H,3,7-8,13-14H2,1-2,4-6H3/t19-,21-/m1/s1
InChIKey AKFKCBARPHBJRH-TZIWHRDSSA-N
Instrument Name Finnigan SSQ or 7000 Thermo Deca XP
Ionization Type EI
Literature Reference DOI 10.1002/chem.201500181
Molecular Weight 480.524 g/mol
Quality 5
Reported Formula C26H31O5F3
SMILES C(C)OC(=O)C1(CC=2[C@](C(O[C@@](C2C(=C)C)(C2=CC=C(C=C2)C(F)(F)F)[H])(C)C)(C1)[H])C(=O)OCC
SPLASH splash10-00di-0933700000-cb777224378fca8c9f41
Source of Spectrum QE-21-SM9-6d (DOI: 10.1002/chem.201500181)
Thin-Layer Chromatography 0.46 (Hex/EtOAc, 5:1)
Wiley ID 1906438