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(1R,4S,5S,6S)-4,5-bis(Benzoyloxy)-2-iodo-6-hydroxy-2-cyclohexenyl - 4-Nitrobenzoate
SpectraBase Compound ID 1mtSoqfAXM8
InChI InChI=1S/C27H20INO9/c28-20-15-21(36-25(31)16-7-3-1-4-8-16)24(38-26(32)17-9-5-2-6-10-17)22(30)23(20)37-27(33)18-11-13-19(14-12-18)29(34)35/h1-15,21-24,30H/t21-,22+,23-,24+/m0/s1
InChIKey BNMGCUXGYRBNCR-UARRHKHWSA-N
Mol Weight 629.36 g/mol
Molecular Formula C27H20INO9
Exact Mass 629.018276 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID GI8ZSuKh0TT
Name (1R,4S,5S,6S)-4,5-bis(Benzoyloxy)-2-iodo-6-hydroxy-2-cyclohexenyl - 4-Nitrobenzoate
Alternate Name(s) (1S,2S,5R,6S)-6-hydroxy-4-iodo-5-((4-nitrobenzoyl)oxy)cyclohex-3-ene-1,2-diyl dibenzoate 4-Nitrobenzoic acid [(1R,4S,5S,6S)-4,5-dibenzoyloxy-6-hydroxy-2-iodo-1-cyclohex-2-enyl] ester [(1R,4S,5S,6S)-4,5-dibenzoyloxy-6-hydroxy-2-iodocyclohex-2-en-1-yl] 4-nitrobenzoate [(1R,4S,5S,6S)-4,5-dibenzoyloxy-6-hydroxy-2-iodo-cyclohex-2-en-1-yl] 4-nitrobenzoate [(1R,4S,5S,6S)-2-iodanyl-6-oxidanyl-4,5-bis(phenylcarbonyloxy)cyclohex-2-en-1-yl] 4-nitrobenzoate
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Formula C27H20INO9
InChI InChI=1S/C27H20INO9/c28-20-15-21(36-25(31)16-7-3-1-4-8-16)24(38-26(32)17-9-5-2-6-10-17)22(30)23(20)37-27(33)18-11-13-19(14-12-18)29(34)35/h1-15,21-24,30H/t21-,22+,23-,24+/m0/s1
InChIKey BNMGCUXGYRBNCR-UARRHKHWSA-N
Molecular Weight 629.359 g/mol
SMILES O[C@]1([C@](OC(=O)c2ccccc2)([C@](C=C([C@@]1(OC(c1ccc(N(=O)=O)cc1)=O)[H])I)(OC(=O)c1ccccc1)[H])[H])[H]
SPLASH splash10-0a4i-1111091000-f272f1a4fba458e2820b
Source of Spectrum F5-3-1962-38
Wiley ID 1732316