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

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Diethyl (3R,7aR)-3-(4-chlorophenyl)-1,1-dimethyl-4-(prop-1-en-2-yl)-3,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6(1H)-dicarboxylate
SpectraBase Compound ID IGfQF1BgOVP
InChI InChI=1S/C25H31ClO5/c1-7-29-22(27)25(23(28)30-8-2)13-18-19(14-25)24(5,6)31-21(20(18)15(3)4)16-9-11-17(26)12-10-16/h9-12,19,21H,3,7-8,13-14H2,1-2,4-6H3/t19-,21-/m1/s1
InChIKey KMDLHPGJICVSSW-TZIWHRDSSA-N
Mol Weight 446.97 g/mol
Molecular Formula C25H31ClO5
Exact Mass 446.186002 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID EB2R3bP7yH8
Name Diethyl (3R,7aR)-3-(4-chlorophenyl)-1,1-dimethyl-4-(prop-1-en-2-yl)-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 446.186001793 u
Formula C25H31ClO5
InChI InChI=1S/C25H31ClO5/c1-7-29-22(27)25(23(28)30-8-2)13-18-19(14-25)24(5,6)31-21(20(18)15(3)4)16-9-11-17(26)12-10-16/h9-12,19,21H,3,7-8,13-14H2,1-2,4-6H3/t19-,21-/m1/s1
InChIKey KMDLHPGJICVSSW-TZIWHRDSSA-N
Instrument Name Finnigan SSQ or 7000 Thermo Deca XP
Ionization Type EI
Literature Reference DOI 10.1002/chem.201500181
Molecular Weight 446.971 g/mol
Quality 58
Reported Formula C25H31ClO5
SMILES C(C)OC(=O)C1(CC=2[C@](C(O[C@@](C2C(=C)C)(C2=CC=C(C=C2)Cl)[H])(C)C)(C1)[H])C(=O)OCC
SPLASH splash10-00di-0914000000-eb934ea03b1726ee004a
Source of Spectrum QE-21-SM8-6c (DOI: 10.1002/chem.201500181)
Thin-Layer Chromatography 0.55 (Hex/EtOAc, 5:1)
Wiley ID 1906437