Calcium Cation → [5-(1,3-Benzodioxol-5-ylmethyl)-1-(4-bromophenyl)-2,3,3-trimethyl-6-oxo-1,3a,4,6a-tetrahydropyrrolo[3,4-c]pyrrol-4-yl] 2-methylbenzenesulfonate

HRID 1142542Notes

Reaction equation

HRID 1142542 reaction equation
[Ca+2:2].[Cl-:1].[Cl-:3].[Cl:49][CH2:50][Cl:51].[Na+:48].[O-:44][C:45]([OH:46])=[O:47].[O:14]1[CH2:15][O:16][c:17]2[c:18]1[cH:19][cH:20][c:21]([CH2:23][N:24]1[C:25](=[O:43])[CH:26]3[CH:27]([c:36]4[cH:37][cH:38][c:39]([Br:42])[cH:40][cH:41]4)[N:28]([CH3:35])[C:29]([CH3:33])([CH3:34])[CH:30]3[CH:31]1[OH:32])[cH:22]2.[c:4]1([CH3:13])[c:5]([S:10](=[O:11])[OH:12])[cH:6][cH:7][cH:8][cH:9]1>>[c:4]1([CH3:13])[c:5]([S:10](=[O:11])(=[O:12])[O:32][CH:31]2[N:24]([CH2:23][c:21]3[cH:20][cH:19][c:18]4[c:17]([cH:22]3)[O:16][CH2:15][O:14]4)[C:25](=[O:43])[CH:26]3[CH:27]([c:36]4[cH:37][cH:38][c:39]([Br:42])[cH:40][cH:41]4)[N:28]([CH3:35])[C:29]([CH3:33])([CH3:34])[CH:30]32)[cH:6][cH:7][cH:8][cH:9]1

Participants

8

Reactant 7

HCID 271Calcium CationHCID 312Chloride2×HCID 769Bicarbonate IonHCID 923Sodium ionHCID 6344DichloromethaneHCID 126612952-Methylbenzene-1-sulfinic acidHCID 536625595-(1,3-Benzodioxol-5-ylmethyl)-1-(4-bromophenyl)-4-hydroxy-2,3,3-trimethyl-1,3a,4,6a-tetrahydropyrrolo[3,4-c]pyrrol-6-one

Product 1

HCID 86754037[5-(1,3-Benzodioxol-5-ylmethyl)-1-(4-bromophenyl)-2,3,3-trimethyl-6-oxo-1,3a,4,6a-tetrahydropyrrolo[3,4-c]pyrrol-4-yl] 2-methylbenzenesulfonate

Sources & evidence

ORD record
ord-b8bb89e3317a4d549423573f7d8ec267
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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