Acetone → HCID 178476667, compound

HRID 2334077Notes

Reaction equation

HRID 2334077 reaction equation
[C:45](=[O:46])([OH:47])[O-:48].[C:50]([CH3:51])(=[O:52])[O:53][CH2:54][Cl:55].[CH2:26]([N+:27]([CH2:28][CH2:29][CH2:30][CH3:31])([CH2:32][CH2:33][CH2:34][CH3:35])[CH2:36][CH2:37][CH2:38][CH3:39])[CH2:40][CH2:41][CH3:42].[CH3:56][C:57](=[O:58])[CH3:59].[I-:44].[K+:49].[Na+:43].[OH-:25].[OH:1][CH:2]1[CH2:3][CH:4]2[CH2:5][CH2:6][CH:7]3[CH:8]4[CH2:9][CH2:10][CH:11]([C:22](=[O:23])[OH:24])[C:12]4([CH3:13])[CH2:14][C:15](=[O:21])[CH:16]3[C:17]2([CH3:20])[CH2:18][CH2:19]1>>[OH:1][CH:2]1[CH2:3][CH:4]2[CH2:5][CH2:6][CH:7]3[CH:8]4[CH2:9][CH2:10][CH:11]([C:22]([O:23][CH2:54][O:53][C:50]([CH3:51])=[O:52])=[O:24])[C:12]4([CH3:13])[CH2:14][C:15](=[O:21])[CH:16]3[C:17]2([CH3:20])[CH2:18][CH2:19]1

Participants

10

Reactant 9

HCID 180AcetoneHCID 769Bicarbonate IonHCID 813Potassium CationHCID 923Sodium ionHCID 961HydroxideHCID 16028TetrabutylammoniumHCID 30165Iodide IonHCID 69366Chloromethyl acetateHCID 41793993alpha-Hydroxy-11-ketoetiocholanic acid

Product 1

HCID 178476667HCID 178476667, compound

Sources & evidence

ORD record
ord-3cebfbb3e0d5456ebbdd123beb5f6ca2
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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