benzyl 7-[(1R,2R,3R)-2-{3-[(tert-butyldimethylsilyl)oxy]-4,4-difluoro(6,6,7,7,8,8,8-2H7)octyl}-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate

• ChemBase ID: 178404
• Molecular Formular: C38H62F2O6Si
• Molecular Mass: 680.9775864
• Monoisotopic Mass: 680.42837268
• SMILES: O([Si](C(C)(C)C)(C)C)C(CC[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)OCc1ccccc1)OC1CCCCO1)C(CCCC)(F)F
• Canonical SMILES: CCCCC(C(O[Si](C(C)(C)C)(C)C)CC[C@H]1[C@H](OC2CCCCO2)CC(=O)[C@@H]1CCCCCCC(=O)OCc1ccccc1)(F)F
• InChI: InChI=1S/C38H62F2O6Si/c1-7-8-25-38(39,40)34(46-47(5,6)37(2,3)4)24-23-31-30(32(41)27-33(31)45-36-22-16-17-26-43-36)20-14-9-10-15-21-35(42)44-28-29-18-12-11-13-19-29/h11-13,18-19,30-31,33-34,36H,7-10,14-17,20-28H2,1-6H3/t30-,31-,33-,34?,36?/m1/s1
• InChIKey: DXVSMWCKXOCOJF-AKXUHWDJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 7-[(1R,2R,3R)-2-{3-[(tert-butyldimethylsilyl)oxy]-4,4-difluoro(6,6,7,7,8,8,8-^2H₇)octyl}-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate
• IUPAC Traditional name: benzyl 7-[(1R,2R,3R)-2-{3-[(tert-butyldimethylsilyl)oxy]-4,4-difluoro(6,6,7,7,8,8,8-^2H₇)octyl}-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate
• Synonyms: (11α)-16,16-Difluoro-11-O-tetrahydropyranyl-15-O-tert-butyldimethylsilyl-9-oxoprostan Phenylmethyl Ester-d7; 11-O-Tetrahydropyranyl-15-O-tert-butyldimethylsilyl-lubiprostone-d7 Phenylmethyl Ester

Database IDs

• PubChem SID: 164234314
• PubChem CID: 71752469

CALCULATED PROPERTIES

• Acid pKa: 18.388031
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 9.6286
• LogD (pH = 7.4): 9.6286
• Log P: 9.6286
• Molar Refractivity: 179.5478 cm^3
• Polarizability: 73.04827 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Colorless Oil

DETAILS

Toronto Research Chemicals - T295052

Intermediate in the synthesis of Hydroxy Lubiprostone (H943892).