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methyl (1S,3S,5R)-3-acetyl-5-benzyl-4,4-dimethyl-1,3-bis(3-methylbut-2-enyl)-2-oxo-cyclohexanecarboxylate
SpectraBase Compound ID 8oh2ls3tLEG
InChI InChI=1S/C29H40O4/c1-20(2)14-16-28(26(32)33-8)19-24(18-23-12-10-9-11-13-23)27(6,7)29(22(5)30,25(28)31)17-15-21(3)4/h9-15,24H,16-19H2,1-8H3/t24-,28+,29+/m1/s1
InChIKey SIEWPMRXNLPNIT-MHZHKKNFSA-N
Mol Weight 452.6 g/mol
Molecular Formula C29H40O4
Exact Mass 452.29266 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 4T59Pr3kKfA
Name methyl (1S,3S,5R)-3-acetyl-5-benzyl-4,4-dimethyl-1,3-bis(3-methylbut-2-enyl)-2-oxo-cyclohexanecarboxylate
Appearance Pale yellow oil
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C29H40O4
InChI InChI=1S/C29H40O4/c1-20(2)14-16-28(26(32)33-8)19-24(18-23-12-10-9-11-13-23)27(6,7)29(22(5)30,25(28)31)17-15-21(3)4/h9-15,24H,16-19H2,1-8H3/t24-,28+,29+/m1/s1
InChIKey SIEWPMRXNLPNIT-MHZHKKNFSA-N
Ionization Type EI
Literature Reference DOI 10.1002/anie.201707069
Molecular Weight 452.635 g/mol
Quality 89
Reported Formula C29H40O4
SMILES [C@@]1(C([C@@](C([C@@](C1)(CC1=CC=CC=C1)[H])(C)C)(C(=O)C)CC=C(C)C)=O)(C(OC)=O)CC=C(C)C
SPLASH splash10-0a4i-5005900000-6f84a6b5d062ef02f06b
Source of Spectrum ACI-56-SM25-44 (DOI: 10.1002/anie.201707069)
Thin-Layer Chromatography 0.32 (petroleum ether/ethyl acetate, 8:1)
Wiley ID 1896608