Hexane → 2-[4-(2,2-Diethyl-8-isopropyl-4,4-dimethyl-chroman-6-ylethynyl)-phenyl]-2-methyl-propionic acid methyl ester
Reaction equation
[CH2:1]([CH3:2])[C:3]1([CH2:20][CH3:21])[O:4][c:5]2[c:6]([CH:17]([CH3:18])[CH3:19])[cH:7][c:8]([C:15]#[CH:16])[cH:9][c:10]2[C:11]([CH3:13])([CH3:14])[CH2:12]1.[CH2:54]([N:55]([CH2:56][CH3:57])[CH2:58][CH3:59])[CH3:60].[CH3:22][O:23][C:24]([C:25]([CH3:26])([CH3:27])[c:28]1[cH:29][cH:30][c:31]([C:34]#[C:35][c:36]2[cH:37][c:38]([CH:39]3[CH2:40][CH2:41]3)[c:42]3[c:51]([cH:52]2)[C:48]([CH3:49])([CH3:50])[CH2:47][C:44]2([O:43]3)[CH2:45][CH2:46]2)[cH:32][cH:33]1)=[O:53].[CH3:61][CH2:62][O:63][C:64](=[O:65])[CH3:66].[CH3:67][CH2:68][CH2:69][CH2:70][CH2:71][CH3:72].[Cu:73][I:74].[Pd:75]([Cl:76])[Cl:77].[c:78]1([P:79]([c:80]2[cH:81][cH:82][cH:83][cH:84][cH:85]2)[c:86]2[cH:87][cH:88][cH:89][cH:90][cH:91]2)[cH:92][cH:93][cH:94][cH:95][cH:96]1.[c:97]1([P:98]([c:99]2[cH:100][cH:101][cH:102][cH:103][cH:104]2)[c:105]2[cH:106][cH:107][cH:108][cH:109][cH:110]2)[cH:111][cH:112][cH:113][cH:114][cH:115]1>>[CH2:1]([CH3:2])[C:3]1([CH2:20][CH3:21])[O:4][c:5]2[c:6]([CH:17]([CH3:18])[CH3:19])[cH:7][c:8]([C:15]#[C:16][c:31]3[cH:30][cH:29][c:28]([C:25]([C:24]([O:23][CH3:22])=[O:53])([CH3:26])[CH3:27])[cH:33][cH:32]3)[cH:9][c:10]2[C:11]([CH3:13])([CH3:14])[CH2:12]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 59856227HCID 59856227, compound
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-2f97c5704d9c44c2b9c02c166f8bd775
- Source dataset
- Training data from https://doi.org/10.1039/C8SC04228D (10/10)
Reaction notes
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