2-(acetyloxy)-5-[(2S,3R)-2-[3,4-bis(acetyloxy)-5-fluorophenyl]pentan-3-yl]-3-fluorophenyl acetate

• ChemBase ID: 125586
• Molecular Formular: C25H26F2O8
• Molecular Mass: 492.4659464
• Monoisotopic Mass: 492.15957423
• SMILES: CC[C@@H](c1cc(c(c(c1)F)OC(=O)C)OC(=O)C)[C@H](C)c1cc(c(c(c1)F)OC(=O)C)OC(=O)C
• Canonical SMILES: CC[C@H]([C@@H](c1cc(F)c(c(c1)OC(=O)C)OC(=O)C)C)c1cc(F)c(c(c1)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C25H26F2O8/c1-7-19(18-9-21(27)25(35-16(6)31)23(11-18)33-14(4)29)12(2)17-8-20(26)24(34-15(5)30)22(10-17)32-13(3)28/h8-12,19H,7H2,1-6H3/t12-,19-/m1/s1
• InChIKey: WSTGQGOLZDAWND-CWTRNNRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(acetyloxy)-5-[(2S,3R)-2-[3,4-bis(acetyloxy)-5-fluorophenyl]pentan-3-yl]-3-fluorophenyl acetate
• IUPAC Traditional name: 2-(acetyloxy)-5-[(2S,3R)-2-[3,4-bis(acetyloxy)-5-fluorophenyl]pentan-3-yl]-3-fluorophenyl acetate
• Synonyms: Acefluranol

Database IDs

• CAS Number: 83282-71-7
• PubChem SID: 162219936
• PubChem CID: 12850920
• Chemspider ID: 26286845
• Wikipedia Title: Acefluranol

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.242663
• LogD (pH = 7.4): 4.242663
• Log P: 4.242663
• Molar Refractivity: 119.0568 cm^3
• Polarizability: 46.231697 Å^3
• Polar Surface Area: 105.2 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true