[5-Tert-butyl-2-methyl-4-(4-methylphenyl)sulfonylsulfanylphenyl] 4-cyanobenzenesulfonate → (+-)-Benzenesulfonic acid, 4-cyano-, 4-((6-cyclohexyl-5,6-dihydro-4-hydroxy-6-(2-(4-hydroxyphenyl)ethyl)-2-oxo-2H-pyran-3-yl)thio)-5-(1,1-dimethylethyl)-2-methylphenyl ester

HRID 164139Notes

Reaction equation

HRID 164139 reaction equation
[C:1]([CH3:2])([CH3:3])([CH3:4])[c:5]1[c:6]([S:24][S:25]([c:26]2[cH:27][cH:28][c:29]([CH3:30])[cH:31][cH:32]2)(=[O:33])=[O:34])[cH:7][c:8]([CH3:23])[c:9]([O:11][S:12](=[O:13])(=[O:14])[c:15]2[cH:16][cH:17][c:18]([C:21]#[N:22])[cH:19][cH:20]2)[cH:10]1.[CH:35]1([C:41]2([CH2:49][CH2:50][c:51]3[cH:52][cH:53][c:54]([OH:57])[cH:55][cH:56]3)[CH2:42][C:43]([OH:48])=[CH:44][C:45](=[O:47])[O:46]2)[CH2:36][CH2:37][CH2:38][CH2:39][CH2:40]1.[CH:58]1([C:59]2([CH2:60][CH2:61][c:62]3[cH:63][cH:64][c:65]([OH:66])[cH:67][cH:68]3)[O:69][C:70](=[O:71])[CH:72]=[C:73]([OH:74])[CH2:75]2)[CH2:76][CH2:77][CH2:78][CH2:79]1>>[C:1]([CH3:2])([CH3:3])([CH3:4])[c:5]1[c:6]([S:24][C:44]2=[C:43]([OH:48])[CH2:42][C:41]([CH:35]3[CH2:36][CH2:37][CH2:38][CH2:39][CH2:40]3)([CH2:49][CH2:50][c:51]3[cH:52][cH:53][c:54]([OH:57])[cH:55][cH:56]3)[O:46][C:45]2=[O:47])[cH:7][c:8]([CH3:23])[c:9]([O:11][S:12](=[O:13])(=[O:14])[c:15]2[cH:16][cH:17][c:18]([C:21]#[N:22])[cH:19][cH:20]2)[cH:10]1

Participants

4

Reactant 3

HCID 10839574[5-Tert-butyl-2-methyl-4-(4-methylphenyl)sulfonylsulfanylphenyl] 4-cyanobenzenesulfonateHCID 547203146-Cyclohexyl-4-hydroxy-6-[2-(4-hydroxy-phenyl)-ethyl]-5,6-dihydro-pyran-2-oneHCID 547203312-cyclopentyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3H-pyran-6-one

Product 1

HCID 54688480(+-)-Benzenesulfonic acid, 4-cyano-, 4-((6-cyclohexyl-5,6-dihydro-4-hydroxy-6-(2-(4-hydroxyphenyl)ethyl)-2-oxo-2H-pyran-3-yl)thio)-5-(1,1-dimethylethyl)-2-methylphenyl ester

Sources & evidence

ORD record
ord-73738e3cb1aa4517b64e38454ed63f2d
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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