Acetate → 3,5-Dimethyl-4-phenoxathiin-4-yl-phenol

HRID 153180

Reaction equation

HRID 153180 reaction equation
[CH:28]1([P:29]([CH:30]2[CH2:31][CH2:32][CH2:33][CH2:34][CH2:35]2)[c:36]2[cH:37][cH:38][cH:39][cH:40][c:41]2-[c:42]2[c:43]([O:44][CH3:45])[cH:46][cH:47][c:48]([S:49]([O-:50])(=[O:51])=[O:52])[c:53]2[O:54][CH3:55])[CH2:56][CH2:57][CH2:58][CH2:59][CH2:60]1.[Cl:1][c:2]1[c:3]([CH3:10])[cH:4][c:5]([OH:9])[cH:6][c:7]1[CH3:8].[K+:62].[K+:63].[Na+:61].[O-:64][C:65]([O-:66])=[O:67].[O-:69][C:70]([CH3:71])=[O:72].[O-:73][C:74]([CH3:75])=[O:76].[OH2:77].[Pd+2:68].[cH:11]1[cH:12][cH:13][c:14]([B:25]([OH:26])[OH:27])[c:15]2[c:24]1[S:23][c:22]1[c:17]([cH:18][cH:19][cH:20][cH:21]1)[O:16]2>>[c:2]1(-[c:14]2[cH:13][cH:12][cH:11][c:24]3[c:15]2[O:16][c:17]2[cH:18][cH:19][cH:20][cH:21][c:22]2[S:23]3)[c:3]([CH3:10])[cH:4][c:5]([OH:9])[cH:6][c:7]1[CH3:8]

Participants

10

Reactant 9

HCID 175Acetate2×HCID 813Potassium Cation2×HCID 923Sodium ionHCID 962WaterHCID 27234-Chloro-3,5-dimethylphenolHCID 19660Carbonate IonHCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 27343764-Phenoxathiinylboronic AcidHCID 863145343-(2-Dicyclohexylphosphanylphenyl)-2,4-dimethoxybenzenesulfonate

Product 1

HCID 115442753,5-Dimethyl-4-phenoxathiin-4-yl-phenol

Sources & evidence

ORD record
ord-f17c09dfdb6c44acbc43fe49294364c8
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Linked notes

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