Citric Acid → 2-[6-[[3-[2,6-Diethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

HRID 684837Notes

Reaction equation

HRID 684837 reaction equation
[CH3:1][CH:2]([C:3](=[O:4])[O-:5])[CH:6]1[CH2:7][O:8][c:9]2[c:10]1[cH:11][cH:12][c:13]([O:15][CH2:16][c:17]1[cH:18][c:19](-[c:23]3[c:24]([CH2:39][CH3:40])[cH:25][c:26]([O:31][CH2:32][CH2:33][CH2:34][S:35](=[O:36])(=[O:37])[CH3:38])[cH:27][c:28]3[CH2:29][CH3:30])[cH:20][cH:21][cH:22]1)[cH:14]2.[CH3:41][OH:42].[Na+:44].[O:59]1[CH2:60][CH2:61][CH2:62][CH2:63]1.[OH-:43].[OH2:58].[OH:45][C:46]([CH2:47][C:48]([C:49](=[O:50])[OH:51])([CH2:52][C:53](=[O:54])[OH:55])[OH:56])=[O:57]>>[CH2:2]([C:3](=[O:4])[OH:5])[CH:6]1[CH2:7][O:8][c:9]2[c:10]1[cH:11][cH:12][c:13]([O:15][CH2:16][c:17]1[cH:18][c:19](-[c:23]3[c:24]([CH2:39][CH3:40])[cH:25][c:26]([O:31][CH2:32][CH2:33][CH2:34][S:35](=[O:36])(=[O:37])[CH3:38])[cH:27][c:28]3[CH2:29][CH3:30])[cH:20][cH:21][cH:22]1)[cH:14]2

Participants

8

Reactant 7

HCID 311Citric AcidHCID 887MethanolHCID 923Sodium ionHCID 961HydroxideHCID 962WaterHCID 8028TetrahydrofuranHCID 178436888HCID 178436888, compound

Product 1

HCID 765285722-[6-[[3-[2,6-Diethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

Sources & evidence

ORD record
ord-fb0a333a2a524570a051949181b76cc5
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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