[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[3-(2-fluorophenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methyl acetate

• ChemBase ID: 191298
• Molecular Formular: C29H27FO12
• Molecular Mass: 586.5158832
• Monoisotopic Mass: 586.14865452
• SMILES: c1(c(=O)c2c(oc1)cc(O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)cc2)c1c(F)cccc1
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccccc2F)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C29H27FO12/c1-14(31)36-13-24-26(38-15(2)32)27(39-16(3)33)28(40-17(4)34)29(42-24)41-18-9-10-20-23(11-18)37-12-21(25(20)35)19-7-5-6-8-22(19)30/h5-12,24,26-29H,13H2,1-4H3/t24-,26-,27+,28-,29-/m1/s1
• InChIKey: ADONGWNEJQZVEA-KRZJEZTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[3-(2-fluorophenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[3-(2-fluorophenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164247208
• PubChem CID: 16397638

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 2.6731386
• LogD (pH = 7.4): 2.6731386
• Log P: 2.6731386
• Molar Refractivity: 136.6879 cm^3
• Polarizability: 54.707424 Å^3
• Polar Surface Area: 149.96 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds