(7S,8S,8aR)-8-{2-[(2R,4R)-4-Hydroxy-6-Oxotetrahydro-2H-Pyran-2-Yl]Ethyl}-3,7-Dimethyl-1,2,3,7,8,8A-Hexahydro-1-Naphthalenyl 3-Hydroxy-2,2-Dimethylbutanoate
[CAS# 126313-98-2]

Identification

• Name: (7S,8S,8aR)-8-{2-[(2R,4R)-4-Hydroxy-6-Oxotetrahydro-2H-Pyran-2-Yl]Ethyl}-3,7-Dimethyl-1,2,3,7,8,8A-Hexahydro-1-Naphthalenyl 3-Hydroxy-2,2-Dimethylbutanoate
• Synonyms: 3'-Hydroxy Simvastatin
• Molecular Formula: C₂₅H₃₈O₆
• Molecular Weight: 434.57
• CAS Registry Number: 126313-98-2
• SMILES: C[C@H]1C=CC2=CC(CC([C@@H]2[C@H]1CC[C@@H]3C[C@H](CC(=O)O3)O)OC(=O)C(C)(C)C(C)O)C
• InChI: 1S/C25H38O6/c1-14-10-17-7-6-15(2)20(9-8-19-12-18(27)13-22(28)30-19)23(17)21(11-14)31-24(29)25(4,5)16(3)26/h6-7,10,14-16,18-21,23,26-27H,8-9,11-13H2,1-5H3/t14?,15-,16?,18+,19+,20-,21?,23-/m0/s1
• InChIKey: MTOKLGKFIIZWRP-ILNDCQMDSA-N

Properties

• Density: 1.161g/cm³ (Cal.)
• Boiling point: 620.518°C at 760 mmHg (Cal.)
• Flash point: 205.582°C (Cal.)
• Refractive index: 1.542 (Cal.)