Formic Acid → N-[[4-(2,3-dihydroxypropoxy)-3,5-dimethylphenyl]methyl]-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide

HRID 110101Notes

Reaction equation

HRID 110101 reaction equation
[CH:36]([OH:37])([CH3:38])[CH3:39].[CH:40]([OH:41])=[O:42].[Cl:30][CH2:31][CH:32]([CH2:33][OH:34])[OH:35].[I-:28].[Na+:27].[Na+:29].[OH-:26].[OH:1][c:2]1[c:3]([CH3:25])[cH:4][c:5]([CH2:6][NH:7][C:8](=[O:9])[c:10]2[c:11]3[c:15]([c:16]([CH3:18])[s:17]2)[CH:14]2[CH:13]([CH2:12]3)[C:19]2([CH3:20])[CH3:21])[cH:22][c:23]1[CH3:24]>>[O:1]([c:2]1[c:3]([CH3:25])[cH:4][c:5]([CH2:6][NH:7][C:8](=[O:9])[c:10]2[c:11]3[c:15]([c:16]([CH3:18])[s:17]2)[CH:14]2[CH:13]([CH2:12]3)[C:19]2([CH3:20])[CH3:21])[cH:22][c:23]1[CH3:24])[CH2:31][CH:32]([CH2:33][OH:34])[OH:35]

Participants

8

Reactant 7

HCID 284Formic AcidHCID 923Sodium ion2×HCID 961HydroxideHCID 3776IsopropanolHCID 72903-Chloro-1,2-propanediolHCID 30165Iodide IonHCID 178426584HCID 178426584, compound

Product 1

HCID 178426588N-[[4-(2,3-dihydroxypropoxy)-3,5-dimethylphenyl]methyl]-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide

Sources & evidence

ORD record
ord-b33a32a3fbd44c5caaca4cf9ef556ebd
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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