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1'-Oxohept-2'-yl 2-Methyl-6-{2',2'-dimethyl-5'-(2"-iodovinyl)-1',3'-(4H)-benzo[d]dioxin-6'-oxy}benzoate
SpectraBase Compound ID G6PJ54kFgEx
InChI InChI=1S/C27H31IO6/c1-5-6-7-10-19(16-29)32-26(30)25-18(2)9-8-11-24(25)33-22-12-13-23-21(20(22)14-15-28)17-31-27(3,4)34-23/h8-9,11-16,19H,5-7,10,17H2,1-4H3/b15-14+/t19-/m0/s1
InChIKey HGSSVSRMBCZQPR-IQGVVSCOSA-N
Mol Weight 578.44 g/mol
Molecular Formula C27H31IO6
Exact Mass 578.116534 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID Kn1svLsbWno
Name 1'-Oxohept-2'-yl 2-Methyl-6-{2',2'-dimethyl-5'-(2"-iodovinyl)-1',3'-(4H)-benzo[d]dioxin-6'-oxy}benzoate
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Formula C27H31IO6
InChI InChI=1S/C27H31IO6/c1-5-6-7-10-19(16-29)32-26(30)25-18(2)9-8-11-24(25)33-22-12-13-23-21(20(22)14-15-28)17-31-27(3,4)34-23/h8-9,11-16,19H,5-7,10,17H2,1-4H3/b15-14+/t19-/m0/s1
InChIKey HGSSVSRMBCZQPR-IQGVVSCOSA-N
Molecular Weight 578.443 g/mol
SMILES C(c1c(Oc2c(c3COC(Oc3cc2)(C)C)\C=C\I)cccc1C)(O[C@](C=O)(CCCCC)[H])=O
SPLASH splash10-014i-0290010000-832a70066bf744440e25
Source of Spectrum QE-15-5965-43
Synonyms 2-[[5-[(E)-2-iodoethenyl]-2,2-dimethyl-4H-1,3-benzodioxin-6-yl]oxy]-6-methylbenzoic acid [(2S)-1-oxoheptan-2-yl] ester [(2S)-1-oxoheptan-2-yl] 2-[[5-[(E)-2-iodoethenyl]-2,2-dimethyl-4H-1,3-benzodioxin-6-yl]oxy]-6-methylbenzoate [(1S)-1-formylhexyl] 2-[[5-[(E)-2-iodovinyl]-2,2-dimethyl-4H-1,3-benzodioxin-6-yl]oxy]-6-methyl-benzoate [(2S)-1-oxidanylideneheptan-2-yl] 2-[[5-[(E)-2-iodanylethenyl]-2,2-dimethyl-4H-1,3-benzodioxin-6-yl]oxy]-6-methyl-benzoate
Wiley ID 1692940