Ethyl (3R,5R)-7-{(1S,2S,6R,8S,8aR)-8-[(2,2-dimethylbutanoyl)oxy]-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl}-3,5-dihydroxyheptanoate

Base Information

• Chemical Name: Ethyl (3R,5R)-7-{(1S,2S,6R,8S,8aR)-8-[(2,2-dimethylbutanoyl)oxy]-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl}-3,5-dihydroxyheptanoate
• CAS No.: 864357-87-9
• Molecular Formula: C27H44O6
• Molecular Weight: 464.6
• DSSTox Substance ID: DTXSID10858392
• Wikidata: Q82853998
• Mol file: 864357-87-9.mol

Synonyms:864357-87-9;ethyl (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate;Ethyl (3R,5R)-7-{(1S,2S,6R,8S,8aR)-8-[(2,2-dimethylbutanoyl)oxy]-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl}-3,5-dihydroxyheptanoate;ETHYL (3R,5R)-7-[(1S,2S,6R,8S,8AR)-8-[(2,2-DIMETHYLBUTANOYL)OXY]-2,6-DIMETHYL-1,2,6,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL]-3,5-DIHYDROXYHEPTANOATE;DTXSID10858392

Chemical Property of Ethyl (3R,5R)-7-{(1S,2S,6R,8S,8aR)-8-[(2,2-dimethylbutanoyl)oxy]-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl}-3,5-dihydroxyheptanoate

Chemical Property:

• PKA: 14.15±0.20(Predicted)
• Storage Temp.: Hygroscopic, -20°C Freezer, Under inert atmosphere
• Solubility.: Chloroform (Slightly), Ethyl Acetate (Slightly)
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 13
• Exact Mass: 464.31378912
• Heavy Atom Count: 33
• Complexity: 724

Purity/Quality:

98% ^*data from raw suppliers

SimvastatinHydroxyAcidEthylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)OCC)O)O)C
• Isomeric SMILES: CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)OCC)O)O)C
• Uses: An impurity in Simvastatin (S485000).