Chloride → 9a-butyl-7-hydroxy-4-{4-[2-(1-piperidinyl)ethoxy]phenyl}-1,2,9,9a-tetrahydro-3H-fluoren-3-one

HRID 701913

Reaction equation

HRID 701913 reaction equation
[Al+3:40].[CH2:1]([CH2:2][CH2:3][CH3:4])[C:5]12[CH2:6][c:7]3[cH:8][c:9]([O:34][CH3:35])[cH:10][cH:11][c:12]3[C:13]1=[C:14]([c:19]1[cH:20][cH:21][c:22]([O:25][CH2:26][CH2:27][N:28]3[CH2:29][CH2:30][CH2:31][CH2:32][CH2:33]3)[cH:23][cH:24]1)[C:15](=[O:18])[CH2:16][CH2:17]2.[CH2:36]([SH:37])[CH3:38].[CH3:52][CH2:53][O:54][C:55]([CH3:56])=[O:57].[Cl-:39].[Cl-:41].[Cl-:42].[Cl:49][CH2:50][Cl:51].[ClH:43].[Na+:48].[O-:44][C:45]([OH:46])=[O:47].[O:59]1[CH2:60][CH2:61][CH2:62][CH2:63]1.[OH2:58]>>[CH2:1]([CH2:2][CH2:3][CH3:4])[C:5]12[CH2:6][c:7]3[cH:8][c:9]([OH:34])[cH:10][cH:11][c:12]3[C:13]1=[C:14]([c:19]1[cH:20][cH:21][c:22]([O:25][CH2:26][CH2:27][N:28]3[CH2:29][CH2:30][CH2:31][CH2:32][CH2:33]3)[cH:23][cH:24]1)[C:15](=[O:18])[CH2:16][CH2:17]2

Participants

12

Reactant 11

HCID 312Chloride3×HCID 313Hydrochloric AcidHCID 769Bicarbonate IonHCID 923Sodium ionHCID 962WaterHCID 6343EthanethiolHCID 6344DichloromethaneHCID 8028TetrahydrofuranHCID 8857Ethyl AcetateHCID 104727Aluminum CationHCID 219909249a-butyl-7-methoxy-4-{4-[2-(1-piperidinyl)ethoxy]phenyl}-1,2,9,9a-tetrahydro-3H-fluoren-3-one

Product 1

HCID 115116099a-butyl-7-hydroxy-4-{4-[2-(1-piperidinyl)ethoxy]phenyl}-1,2,9,9a-tetrahydro-3H-fluoren-3-one

Sources & evidence

ORD record
ord-72f58b96734048d9abd3083e0f4baa57
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Linked notes

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