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rel-(3aR,7R,7aS)-(7-Cyclohexyl-6-ethoxycarbonylmethyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydroisobenzofuran-5-yl)acetic acid ethyl ester

View entire compound with spectra: 1 MS (GC)

rel-(3aR,7R,7aS)-(7-Cyclohexyl-6-ethoxycarbonylmethyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydroisobenzofuran-5-yl)acetic acid ethyl ester
SpectraBase Compound ID 7t16ESWB6HX
InChI InChI=1S/C22H30O7/c1-3-27-17(23)11-14-10-16-20(22(26)29-21(16)25)19(13-8-6-5-7-9-13)15(14)12-18(24)28-4-2/h13,16,19-20H,3-12H2,1-2H3/t16-,19+,20-/m1/s1
InChIKey QQCVFLTUDURDIQ-LSTHTHJFSA-N
Mol Weight 406.48 g/mol
Molecular Formula C22H30O7
Exact Mass 406.199153 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID CwNeVBG0Fem
Name rel-(3aR,7R,7aS)-(7-Cyclohexyl-6-ethoxycarbonylmethyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydroisobenzofuran-5-yl)acetic acid ethyl ester
Alternate Name(s) Ethyl[(3aR,7R,7aS)-7-cyclohexyl-6-(2-ethoxy-2-oxoethyl)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2-benzofuran-5-yl]acetate
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C22H30O7
InChI InChI=1S/C22H30O7/c1-3-27-17(23)11-14-10-16-20(22(26)29-21(16)25)19(13-8-6-5-7-9-13)15(14)12-18(24)28-4-2/h13,16,19-20H,3-12H2,1-2H3/t16-,19+,20-/m1/s1
InChIKey QQCVFLTUDURDIQ-LSTHTHJFSA-N
Molecular Weight 406.475 g/mol
SMILES C1(=C(C[C@@]2([C@@](C(OC2=O)=O)([C@]1(C1CCCCC1)[H])[H])[H])CC(=O)OCC)CC(=O)OCC
SPLASH splash10-0a59-2974000000-b26ad5754e136d188dda
Source of Spectrum Y1-46-782-29
Wiley ID 1622308