Potassium Cation → Ethylsulfamic acid 5-tert-butyl-4-{4-hydroxy-6,6-bis-[2-(3-hydroxyphenyl)ethyl]-2-oxo-5,6-dihydro-2H-pyran-3-ylsulfanyl}-2-methylphenyl ester

HRID 1129824Notes

Reaction equation

HRID 1129824 reaction equation
[C:27]([CH3:28])([CH3:29])([CH3:30])[c:31]1[c:32]([S:45][S:46]([c:47]2[cH:48][cH:49][c:50]([CH3:51])[cH:52][cH:53]2)(=[O:54])=[O:55])[cH:33][c:34]([CH3:44])[c:35]([O:37][S:38]([NH:39][CH2:40][CH3:41])(=[O:42])=[O:43])[cH:36]1.[CH3:67][CH2:68][CH2:69][CH2:70][CH2:71][CH3:72].[CH3:73][CH2:74][O:75][C:76]([CH3:77])=[O:78].[CH3:79][OH:80].[Cl:81][CH:82]([Cl:83])[Cl:84].[K+:56].[K+:57].[O-:58][C:59]([O-:60])=[O:61].[O:62]=[CH:63][N:64]([CH3:65])[CH3:66].[OH:1][C:2]1=[CH:3][C:4](=[O:26])[O:5][C:6]([CH2:8][CH2:9][c:10]2[cH:11][cH:12][c:13]([OH:16])[cH:14][cH:15]2)([CH2:17][CH2:18][c:19]2[cH:20][cH:21][c:22]([OH:25])[cH:23][cH:24]2)[CH2:7]1>>[OH:1][C:2]1=[C:3]([S:45][c:32]2[c:31]([C:27]([CH3:28])([CH3:29])[CH3:30])[cH:36][c:35]([O:37][S:38]([NH:39][CH2:40][CH3:41])(=[O:42])=[O:43])[c:34]([CH3:44])[cH:33]2)[C:4](=[O:26])[O:5][C:6]([CH2:8][CH2:9][c:10]2[cH:11][cH:12][c:13]([OH:16])[cH:14][cH:15]2)([CH2:17][CH2:18][c:19]2[cH:20][cH:21][c:22]([OH:25])[cH:23][cH:24]2)[CH2:7]1

Participants

10

Reactant 9

HCID 813Potassium Cation2×HCID 887MethanolHCID 6212ChloroformHCID 6228DimethylformamideHCID 8058HexaneHCID 8857Ethyl AcetateHCID 19660Carbonate IonHCID 10551814toluene-4-thiosulfonic acid S-(2-tert-butyl-4-ethylsulfamoyloxy-5-methyl-phenyl) esterHCID 546822654-Hydroxy-6,6-bis-[2-(4-hydroxy-phenyl)-ethyl]-5,6-dihydro-pyran-2-one

Product 1

HCID 54713186Ethylsulfamic acid 5-tert-butyl-4-{4-hydroxy-6,6-bis-[2-(3-hydroxyphenyl)ethyl]-2-oxo-5,6-dihydro-2H-pyran-3-ylsulfanyl}-2-methylphenyl ester

Sources & evidence

ORD record
ord-557342e8cd1544528e9449c8ec2940a3
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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