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CAS 540-88-5
1,1-Dimethylethyl acetate
Codes: Atorvastatin-005
Application context (from source-drug indications)
Cardiac and vascular disordersAtorvastatin/Hydrochlorothiazide/Aspirin/EnalaprilHypertensionAtorvastatin/Hydrochlorothiazide/Aspirin/EnalaprilHyperlipidaemiaAtorvastatin/Hydrochlorothiazide/Aspirin/EnalaprilHeart diseaseAtorvastatin/Hydrochlorothiazide/Aspirin/EnalaprilHyperlipidaemiaAtorvastatin strontiumSubarachnoid haemorrhageAtorvastatin strontiumHypertensionAtorvastatin strontium
Source drugs (routes using this intermediate)
| Drug | Tier | Expiry |
|---|---|---|
| Atorvastatin/Hydrochlorothiazide/Aspirin/Enalapril | Tier C — Watch / trade | - |
| Atorvastatin strontium | Tier C — Watch / trade | - |
Position in synthesis routes (up/downstream chain)
Ordered by route registration; left → right is the synthesis direction. The highlighted node is the current CAS; others link to their own profiles.
[14C]-Sodium acetate→ortho-Phthaloyl chloride→[14C=O]Acetyl chloride→(2S)-1,1,2-Triphenylethane-1,2-diol→1,1-Dimethylethyl acetate→(1S)-2-hydroxy-1,2,2-triphenylethyl acetate→5-(4-Fluorophenyl)-1-(3-oxopropyl)-N,4-diphenyl-2-(propan-2-yl)-1H-pyrrole-3-carboxamide→(1S)-2-hydroxy-1,2,2-triphenylethyl (3R)-5-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3-hydroxypentanoate→methyl (3R)-5-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl]-3-hydroxypentanoate→tert-butyl (5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-5-hydroxy-3-oxoheptanoate→Atorvastatin tert-butyl ester→(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid→5-(4-fluorophenyl)-1-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-2-isopropyl-N,4-diphenyl-1H-pyrrole-3-carboxamide→sodium (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate
Atorvastatin/Hydrochlorothiazide/Aspirin/EnalaprilOptimised routesteps: 15total yield: 3.83g(Atorvastatin-017)
(3R)-3-Hydroxyhex-5-enenitrile→Chlorido(ethenyl)magnesium→(2R)-1-Chloropent-4-en-2-ol→(3R)-3-[(Trimethylsilyl)oxy]hex-5-enenitrile→tert-Butyl (5R)-5-hydroxy-3-oxooct-7-enoate→tert-Butyl [(4R,6R)-6-[(2E)-2-(hydroxyimino)ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate→tert-Butyl (3R,5R)-3,5-dihydroxyoct-7-enoate→tert-Butyl [(4R,6R)-6-allyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate→tert-Butyl [(4R,6S)-2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]acetate→Hydroxylamine hydrochloric acid→(4R)-2,2-Dimethyl-6beta-(2-hydroxyethyl)-1,3-dioxane-4beta-acetic acid tert-butyl ester→tert-Butyl [(4R,6R)-6-[2-[(methanesulfonyl)oxy]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate→tert-Butyl [(4R,6R)-6-(2-azidoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate→(2R)-2-(Chloromethyl)oxirane→1-Methoxy-1-methylethyl methyl ether→1,1-Dimethylethyl monobromoacetate→(4R,6R)-6-(2-Aminoethyl)-2,2-dimethyl-1,3-Dioxane-4-acetic acid 1,1-dimethylethyl ester→1,1-Dimethylethyl acetate→Methyl (3R)-3-hydroxyhex-5-enoate
Atorvastatin/Hydrochlorothiazide/Aspirin/EnalaprilOptimised routesteps: 6total yield: 206.7g(Atorvastatin-161)
Methyl (3S)-4-chloro-3-hydroxybutanoate→Methyl (3S)-4-chloro-3-[(trimethylsilyl)oxy]butanoate→(3S)-4-Chloro-3-[(trimethylsilyl)oxy]butanal→tert-Butyl (3R,5S)-6-chloro-3,5-dihydroxyhexanoate→tert-Butyl [(4R,6S)-6-(chloromethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate→[(4S,6R)-6-[2-(tert-Butoxy)-2-oxoethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl acetate→1,1-Dimethylethyl acetate→1-Methoxy-1-methylethyl methyl ether
[14C]-Sodium acetate→ortho-Phthaloyl chloride→[14C=O]Acetyl chloride→(2S)-1,1,2-Triphenylethane-1,2-diol→1,1-Dimethylethyl acetate→(1S)-2-hydroxy-1,2,2-triphenylethyl acetate→5-(4-Fluorophenyl)-1-(3-oxopropyl)-N,4-diphenyl-2-(propan-2-yl)-1H-pyrrole-3-carboxamide→(1S)-2-hydroxy-1,2,2-triphenylethyl (3R)-5-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3-hydroxypentanoate→methyl (3R)-5-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl]-3-hydroxypentanoate→tert-butyl (5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-5-hydroxy-3-oxoheptanoate→Atorvastatin tert-butyl ester→(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid→5-(4-fluorophenyl)-1-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-2-isopropyl-N,4-diphenyl-1H-pyrrole-3-carboxamide→sodium (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate
(3R)-3-Hydroxyhex-5-enenitrile→Chlorido(ethenyl)magnesium→(2R)-1-Chloropent-4-en-2-ol→(3R)-3-[(Trimethylsilyl)oxy]hex-5-enenitrile→tert-Butyl (5R)-5-hydroxy-3-oxooct-7-enoate→tert-Butyl [(4R,6R)-6-[(2E)-2-(hydroxyimino)ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate→tert-Butyl (3R,5R)-3,5-dihydroxyoct-7-enoate→tert-Butyl [(4R,6R)-6-allyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate→tert-Butyl [(4R,6S)-2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]acetate→Hydroxylamine hydrochloric acid→(4R)-2,2-Dimethyl-6beta-(2-hydroxyethyl)-1,3-dioxane-4beta-acetic acid tert-butyl ester→tert-Butyl [(4R,6R)-6-[2-[(methanesulfonyl)oxy]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate→tert-Butyl [(4R,6R)-6-(2-azidoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate→(2R)-2-(Chloromethyl)oxirane→1-Methoxy-1-methylethyl methyl ether→1,1-Dimethylethyl monobromoacetate→(4R,6R)-6-(2-Aminoethyl)-2,2-dimethyl-1,3-Dioxane-4-acetic acid 1,1-dimethylethyl ester→1,1-Dimethylethyl acetate→Methyl (3R)-3-hydroxyhex-5-enoate
Methyl (3S)-4-chloro-3-hydroxybutanoate→Methyl (3S)-4-chloro-3-[(trimethylsilyl)oxy]butanoate→(3S)-4-Chloro-3-[(trimethylsilyl)oxy]butanal→tert-Butyl (3R,5S)-6-chloro-3,5-dihydroxyhexanoate→tert-Butyl [(4R,6S)-6-(chloromethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate→[(4S,6R)-6-[2-(tert-Butoxy)-2-oxoethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl acetate→1,1-Dimethylethyl acetate→1-Methoxy-1-methylethyl methyl ether
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