Hexane → 2-[4-(4-Ethyl-8,8-dimethyl-5-oxo-5,6,7,8-tetrahydro-naphthalen-2-ylethynyl) phenyl]-2-methyl-propionic acid methyl ester
Reaction equation
[CH2:1]([CH3:2])[c:3]1[cH:4][c:5]([C:16]#[CH:17])[cH:6][c:7]2[c:12]1[C:11](=[O:13])[CH2:10][CH2:9][C:8]2([CH3:14])[CH3:15].[CH2:50]([N:51]([CH2:52][CH3:53])[CH2:54][CH3:55])[CH3:56].[CH3:18][O:19][C:20]([C:21]([CH3:22])([CH3:23])[c:24]1[cH:25][cH:26][c:27]([C:30]#[C:31][c:32]2[cH:33][c:34]([CH:35]3[CH2:36][CH2:37]3)[c:38]3[c:47]([cH:48]2)[C:44]([CH3:45])([CH3:46])[CH2:43][C:40]2([O:39]3)[CH2:41][CH2:42]2)[cH:28][cH:29]1)=[O:49].[CH3:57][CH2:58][O:59][C:60](=[O:61])[CH3:62].[CH3:63][CH2:64][CH2:65][CH2:66][CH2:67][CH3:68].[Cu:69][I:70].[Pd:71]([Cl:72])[Cl:73].[c:74]1([P:75]([c:76]2[cH:77][cH:78][cH:79][cH:80][cH:81]2)[c:82]2[cH:83][cH:84][cH:85][cH:86][cH:87]2)[cH:88][cH:89][cH:90][cH:91][cH:92]1.[c:93]1([P:94]([c:95]2[cH:96][cH:97][cH:98][cH:99][cH:100]2)[c:101]2[cH:102][cH:103][cH:104][cH:105][cH:106]2)[cH:107][cH:108][cH:109][cH:110][cH:111]1>>[CH2:1]([CH3:2])[c:3]1[cH:4][c:5]([C:16]#[C:17][c:27]2[cH:26][cH:25][c:24]([C:21]([C:20]([O:19][CH3:18])=[O:49])([CH3:22])[CH3:23])[cH:29][cH:28]2)[cH:6][c:7]2[c:12]1[C:11](=[O:13])[CH2:10][CH2:9][C:8]2([CH3:14])[CH3:15]Participants
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 211072538-Ethyl-6-ethynyl-4,4-dimethyl-3,4-dihydro-2H-naphthalen-1-one
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-b88ddce35e2e4ab783bd153bb591e3f9
- Source dataset
- Training data from https://doi.org/10.1039/C8SC04228D (1/10)
Reaction notes
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