Hexane → 4-(8-Cycloproply-2,2,4,4-tetramethyl-chroman-6-yl-ethynyl)-benzoic acid ethyl ester
Reaction equation
[CH2:20]([CH3:21])[O:22][C:23]([c:24]1[cH:25][cH:26][c:27]([I:30])[cH:28][cH:29]1)=[O:31].[CH2:32]([N:33]([CH2:34][CH3:35])[CH2:36][CH3:37])[CH3:38].[CH3:39][CH2:40][O:41][C:42](=[O:43])[CH3:44].[CH3:45][CH2:46][CH2:47][CH2:48][CH2:49][CH3:50].[CH:1]1([c:4]2[cH:5][c:6]([C:18]#[CH:19])[cH:7][c:8]3[c:13]2[O:12][C:11]([CH3:14])([CH3:15])[CH2:10][C:9]3([CH3:16])[CH3:17])[CH2:2][CH2:3]1.[Pd:51]([Cl:52])[Cl:53].[c:54]1([P:55]([c:56]2[cH:57][cH:58][cH:59][cH:60][cH:61]2)[c:62]2[cH:63][cH:64][cH:65][cH:66][cH:67]2)[cH:68][cH:69][cH:70][cH:71][cH:72]1.[c:73]1([P:74]([c:75]2[cH:76][cH:77][cH:78][cH:79][cH:80]2)[c:81]2[cH:82][cH:83][cH:84][cH:85][cH:86]2)[cH:87][cH:88][cH:89][cH:90][cH:91]1>>[CH:1]1([c:4]2[cH:5][c:6]([C:18]#[C:19][c:27]3[cH:26][cH:25][c:24]([C:23]([O:22][CH2:20][CH3:21])=[O:31])[cH:29][cH:28]3)[cH:7][c:8]3[c:13]2[O:12][C:11]([CH3:14])([CH3:15])[CH2:10][C:9]3([CH3:16])[CH3:17])[CH2:2][CH2:3]1Participants
8
Reactant 7
Product 1
Sources & evidence
- ORD record
- ord-1e8289660d0b4cac95253fc92c6d6c8d
- Source dataset
- Training data from https://doi.org/10.1039/C8SC04228D (3/10)
Reaction notes
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