Ammonium → Methyl 2,4-dimethyl-6-oxocyclohex-1-enecarboxylate

HRID 2144564Notes

Reaction equation

HRID 2144564 reaction equation
[C:13]([O:14][CH3:15])(=[O:16])[CH3:17].[C:48](=[O:49])([OH:50])[O-:51].[CH2:53]1[O:54][CH2:55][CH2:56][CH2:57]1.[CH2:8]([Li:9])[CH2:10][CH2:11][CH3:12].[CH3:18][CH:19]1[CH:20]=[C:21]([CH3:22])[O:23][C:24](=[O:25])[CH2:26]1.[CH3:29][CH:30]([CH2:31][C:32]([CH2:33][C:34](=[O:35])[O:36][CH3:37])=[O:38])[CH2:39][C:40]([CH3:41])=[O:42].[CH3:43][S:44](=[O:45])(=[O:46])[OH:47].[CH:1]([NH:2][CH:3]([CH3:4])[CH3:5])([CH3:6])[CH3:7].[Cl-:27].[NH4+:28].[Na+:52].[cH:58]1[cH:59][cH:60][cH:61][cH:62][cH:63]1>>[CH3:29][CH:30]1[CH2:31][C:32](=[O:38])[C:33]([C:34](=[O:35])[O:36][CH3:37])=[C:40]([CH3:41])[CH2:39]1

Participants

13

Reactant 12

HCID 223AmmoniumHCID 241BenzeneHCID 312ChlorideHCID 769Bicarbonate IonHCID 923Sodium ionHCID 6395Methanesulfonic AcidHCID 6584Methyl AcetateHCID 7912DiisopropylamineHCID 8028TetrahydrofuranHCID 2818574,6-Dimethyl-3,4-dihydro-2h-pyran-2-oneHCID 87290825Methyl 5-methyl-3,7-dioxooctanoateHCID 178418339Butyllithium

Product 1

HCID 67159275Methyl 2,4-dimethyl-6-oxocyclohex-1-enecarboxylate

Sources & evidence

ORD record
ord-37e5eff98c014a1ea1864ae98177d8eb
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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