Hexane → [4-(8-Hydroxy-2,2,4,4-tetramethyl-chroman-6-ylethynyl)-phenyl]-acetic acid methyl ester

HRID 104011Notes

Reaction equation

HRID 104011 reaction equation
[C:1](#[CH:2])[c:3]1[cH:4][c:5]2[c:10]([c:11]([OH:13])[cH:12]1)[O:9][C:8]([CH3:14])([CH3:15])[CH2:7][C:6]2([CH3:16])[CH3:17].[CH2:30]([N:31]([CH2:32][CH3:33])[CH2:34][CH3:35])[CH3:36].[CH3:18][O:19][C:20]([CH2:21][c:22]1[cH:23][cH:24][c:25]([I:28])[cH:26][cH:27]1)=[O:29].[CH3:37][CH2:38][O:39][C:40](=[O:41])[CH3:42].[CH3:43][CH2:44][CH2:45][CH2:46][CH2:47][CH3:48].[Cu:49][I:50].[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>>[C:1](#[C:2][c:25]1[cH:24][cH:23][c:22]([CH2:21][C:20]([O:19][CH3:18])=[O:29])[cH:27][cH:26]1)[c:3]1[cH:4][c:5]2[c:10]([c:11]([OH:13])[cH:12]1)[O:9][C:8]([CH3:14])([CH3:15])[CH2:7][C:6]2([CH3:16])[CH3:17]

Participants

9

Reactant 8

HCID 8058HexaneHCID 8471TriethylamineHCID 8857Ethyl AcetateHCID 11776Triphenylphosphine2×HCID 24290Palladium ChlorideHCID 24350Copper(1+) iodide; Copper(I) iodide; Cuprous iodide; Cuprous iodide (CuI)HCID 10378700Methyl 4-IodophenylacetateHCID 211072286-Ethynyl-8-hydroxy-2,2,4,4-tetramethyl-chroman

Product 1

HCID 69077158[4-(8-Hydroxy-2,2,4,4-tetramethyl-chroman-6-ylethynyl)-phenyl]-acetic acid methyl ester

Sources & evidence

ORD record
ord-3f381882b8bc47d19841f2240ddcea76
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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