(1S,3R,7S,8S,8aR)-8-{2-[(2R,4S)-4-methoxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate

• ChemBase ID: 177776
• Molecular Formular: C26H40O5
• Molecular Mass: 432.5928
• Monoisotopic Mass: 432.28757438
• SMILES: [C@@H]1(C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H]1OC(=O)C[C@H](C1)OC)C)OC(=O)C(CC)(C)C
• Canonical SMILES: CO[C@H]1C[C@@H](CC[C@H]2[C@@H](C)C=CC3=C[C@@H](C[C@@H]([C@H]23)OC(=O)C(CC)(C)C)C)OC(=O)C1
• InChI: InChI=1S/C26H40O5/c1-7-26(4,5)25(28)31-22-13-16(2)12-18-9-8-17(3)21(24(18)22)11-10-19-14-20(29-6)15-23(27)30-19/h8-9,12,16-17,19-22,24H,7,10-11,13-15H2,1-6H3/t16-,17-,19+,20-,21-,22-,24-/m0/s1
• InChIKey: OLSYISKGDWQZSZ-JJOHYTSISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R,7S,8S,8aR)-8-{2-[(2R,4S)-4-methoxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate
• IUPAC Traditional name: (1S,3R,7S,8S,8aR)-8-{2-[(2R,4S)-4-methoxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate
• Synonyms: 2,2-Dimethyl-butanoic Acid (1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-Hexahydro-3,7-dimethyl-8-[2-[(2R,4R)-tetrahydro-4-methoxy-6-oxo-2H-pyran-2-yl]ethyl]-1-naphthalenyl Ester; Cholestat Methyl Ether; Lipex Methyl Ether; Novo-Simvastatin Methyl Ether; Simvotin Methyl Ether; Sinvacor Methyl Ether; Statin Methyl Ether; Zocor Methyl Ether; Zorced Methyl Ether; Simvastatin 4'-Methyl Ether

Database IDs

• CAS Number: 864357-88-0
• PubChem SID: 164233686
• PubChem CID: 71752201

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.101328
• LogD (pH = 7.4): 5.101328
• Log P: 5.101328
• Molar Refractivity: 122.4346 cm^3
• Polarizability: 48.168747 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - S485045

Simvastatin impurity.

REFERENCES

• Vuletic, M., et al.: J. Pharm. Biomed. Anal., 37, 715 (2005)