Hexane → 2-(4-{8-[(Cyclopropyl-methyl-amino)-methyl]-2,2,4,4-tetramethyl-chroman-6-ylethynyl}-phenyl)-2-methyl-propionic acid methyl ester
Reaction equation
[CH2:55]([N:56]([CH2:57][CH3:58])[CH2:59][CH3:60])[CH3:61].[CH3:23][O:24][C:25]([C:26]([CH3:27])([CH3:28])[c:29]1[cH:30][cH:31][c:32]([C:35]#[C:36][c:37]2[cH:38][c:39]([CH:40]3[CH2:41][CH2:42]3)[c:43]3[c:52]([cH:53]2)[C:49]([CH3:50])([CH3:51])[CH2:48][C:45]2([O:44]3)[CH2:46][CH2:47]2)[cH:33][cH:34]1)=[O:54].[CH3:62][CH2:63][O:64][C:65](=[O:66])[CH3:67].[CH3:68][CH2:69][CH2:70][CH2:71][CH2:72][CH3:73].[CH:1]1([N:4]([CH3:5])[CH2:6][c:7]2[cH:8][c:9]([C:21]#[CH:22])[cH:10][c:11]3[c:16]2[O:15][C:14]([CH3:17])([CH3:18])[CH2:13][C:12]3([CH3:19])[CH3:20])[CH2:2][CH2:3]1.[Cu:74][I:75].[Pd:76]([Cl:77])[Cl:78].[c:79]1([P:80]([c:81]2[cH:82][cH:83][cH:84][cH:85][cH:86]2)[c:87]2[cH:88][cH:89][cH:90][cH:91][cH:92]2)[cH:93][cH:94][cH:95][cH:96][cH:97]1.[c:98]1([P:99]([c:100]2[cH:101][cH:102][cH:103][cH:104][cH:105]2)[c:106]2[cH:107][cH:108][cH:109][cH:110][cH:111]2)[cH:112][cH:113][cH:114][cH:115][cH:116]1>>[CH:1]1([N:4]([CH3:5])[CH2:6][c:7]2[cH:8][c:9]([C:21]#[C:22][c:32]3[cH:31][cH:30][c:29]([C:26]([C:25]([O:24][CH3:23])=[O:54])([CH3:27])[CH3:28])[cH:34][cH:33]3)[cH:10][c:11]3[c:16]2[O:15][C:14]([CH3:17])([CH3:18])[CH2:13][C:12]3([CH3:19])[CH3:20])[CH2:2][CH2:3]1Participants
9
Reactant 8
HCID 8058Hexane
HCID 8471Triethylamine
HCID 8857Ethyl Acetate
HCID 11776Triphenylphosphine2×
HCID 24290Palladium Chloride
HCID 24350Copper(1+) iodide; Copper(I) iodide; Cuprous iodide; Cuprous iodide (CuI)
HCID 211072508-[(Cyclopropyl-methyl-amino)methyl]-6-ethynyl-2,2,4,4-tetramethyl-chroman
HCID 690773412-{4-[(8-Cyclopropyl-3,4-dihydro-4,4-dimethylspiro[2H-1-benzopyran-2,1'-cyclopropane]-6-yl)ethynyl]-phenyl}-2-methyl-propionic acid methyl esterProduct 1
Sources & evidence
- ORD record
- ord-50c87102bd1a4a2980e7f96e86d518ab
- Source dataset
- Training data from https://doi.org/10.1039/C8SC04228D (3/10)
Reaction notes
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