tert-butyl 2-[(4R,6S)-6-[(E)-2-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

• ChemBase ID: 169310
• Molecular Formular: C31H38FNO4
• Molecular Mass: 507.6361232
• Monoisotopic Mass: 507.27848692
• SMILES: c1cccc2c1c(c(n2C(C)C)/C=C/[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(O1)(C)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1c(/C=C/[C@@H]2C[C@H](CC(=O)OC(C)(C)C)OC(O2)(C)C)n(c2c1cccc2)C(C)C
• InChI: InChI=1S/C31H38FNO4/c1-20(2)33-26-11-9-8-10-25(26)29(21-12-14-22(32)15-13-21)27(33)17-16-23-18-24(36-31(6,7)35-23)19-28(34)37-30(3,4)5/h8-17,20,23-24H,18-19H2,1-7H3/b17-16+/t23-,24-/m1/s1
• InChIKey: QGKLFNQKKUKAQS-KAAYJFPCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-[(4R,6S)-6-[(E)-2-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• IUPAC Traditional name: tert-butyl 2-[(4R,6S)-6-[(E)-2-[3-(4-fluorophenyl)-1-isopropylindol-2-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• Synonyms: (4R,6S)-6-[(1E)-2-[3-(4-Fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]ethenyl]-2,2-dimethyl-1,3-dioxane-4-acetic Acid 1,1-Dimethylethyl Ester; (3R,5S)-Fluvastatin-3,5-acetonide tert-Butyl Ester

Database IDs

• CAS Number: 500731-91-9
• PubChem SID: 162263442
• PubChem CID: 10164383

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.7282276
• LogD (pH = 7.4): 6.7282276
• Log P: 6.7282276
• Molar Refractivity: 145.637 cm^3
• Polarizability: 58.624912 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetone; Diethyl Ether; Ethyl Acetate
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - F601260

An intermediate for the preparation of (3R,5S)-Fluvastatin.