Methylparaben → (RS)-methyl 4-[2-(4,4-dimethyl-thiochroman-6-yl)-heptyloxy]-benzoate
Reaction equation
[CH2:63]1[O:64][CH2:65][CH2:66][CH2:67]1.[CH3:1][C:2]1([CH3:20])[CH2:3][CH2:4][S:5][c:6]2[cH:7][cH:8][c:9]([CH:12]([CH2:13][OH:14])[CH2:15][CH2:16][CH2:17][CH2:18][CH3:19])[cH:10][c:11]21.[O:51]=[C:52]([O:53][CH2:54][CH3:55])[N:56]=[N:57][C:58]([O:59][CH2:60][CH3:61])=[O:62].[OH:40][c:41]1[cH:42][cH:43][c:44]([C:45](=[O:46])[O:47][CH3:48])[cH:49][cH:50]1.[c:21]1([P:22]([c:23]2[cH:24][cH:25][cH:26][cH:27][cH:28]2)[c:29]2[cH:30][cH:31][cH:32][cH:33][cH:34]2)[cH:35][cH:36][cH:37][cH:38][cH:39]1>>[CH3:1][C:2]1([CH3:20])[CH2:3][CH2:4][S:5][c:6]2[cH:7][cH:8][c:9]([CH:12]([CH2:13][O:14][c:41]3[cH:42][cH:43][c:44]([C:45](=[O:46])[O:47][CH3:48])[cH:49][cH:50]3)[CH2:15][CH2:16][CH2:17][CH2:18][CH3:19])[cH:10][c:11]21Participants
6
Sources & evidence
- ORD record
- ord-2f52346ecc814616ab6ed09cafab17a3
- Source dataset
- Training data from https://doi.org/10.1039/C8SC04228D (9/10)
Reaction notes
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