Acetic Acid → HCID 57554568, compound

HRID 1552185Notes

Reaction equation

HRID 1552185 reaction equation
[C:39]([O:40][BH-:41]([O:42][C:43](=[O:44])[CH3:45])[O:46][C:47](=[O:48])[CH3:49])(=[O:50])[CH3:51].[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([C:9]#[C:10][c:11]2[cH:12][cH:13][c:14]([CH2:15][NH:16][c:17]3[cH:18][c:19]4[c:20]([cH:28][cH:29]3)[O:21][C:22]([CH3:26])([CH3:27])[O:23][C:24]4=[O:25])[cH:30][cH:31]2)[cH:7][cH:8]1.[CH3:58][C:59](=[O:60])[OH:61].[CH:32]([CH2:33][CH2:34][CH2:35][CH2:36][CH3:37])=[O:38].[Na+:52].[Na+:57].[O-:53][C:54]([OH:55])=[O:56]>>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([C:9]#[C:10][c:11]2[cH:12][cH:13][c:14]([CH2:15][N:16]([c:17]3[cH:18][c:19]4[c:20]([cH:28][cH:29]3)[O:21][C:22]([CH3:26])([CH3:27])[O:23][C:24]4=[O:25])[CH2:32][CH2:33][CH2:34][CH2:35][CH2:36][CH3:37])[cH:30][cH:31]2)[cH:7][cH:8]1

Participants

7

Reactant 6

HCID 176Acetic AcidHCID 769Bicarbonate IonHCID 923Sodium ion2×HCID 6184HexanalHCID 2724942TriacetoxyborohydrideHCID 575545066-({4-[(4-methoxyphenyl)ethynyl]benzyl}amino)-2,2-dimethyl-4H-1,3-benzodioxin-4-one

Product 1

HCID 57554568HCID 57554568, compound

Sources & evidence

ORD record
ord-bf4c21bd39164fb4b306f95c1c9d187b
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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