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

• ChemBase ID: 185047
• Molecular Formular: C29H27ClO12
• Molecular Mass: 602.97048
• Monoisotopic Mass: 602.11910398
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@H]1Oc1cc2c(c(=O)c(co2)c2ccc(cc2)Cl)cc1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc(cc2)Cl)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C29H27ClO12/c1-14(31)36-13-24-26(38-15(2)32)27(39-16(3)33)28(40-17(4)34)29(42-24)41-20-9-10-21-23(11-20)37-12-22(25(21)35)18-5-7-19(30)8-6-18/h5-12,24,26-29H,13H2,1-4H3/t24-,26-,27+,28-,29-/m1/s1
• InChIKey: HLBDEIQKPVIENA-KRZJEZTLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240957
• PubChem CID: 16396166

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 3.1344812
• LogD (pH = 7.4): 3.1344812
• Log P: 3.1344812
• Molar Refractivity: 141.2763 cm^3
• Polarizability: 56.874847 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