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

• ChemBase ID: 188285
• Molecular Formular: C32H32O15
• Molecular Mass: 656.58748
• Monoisotopic Mass: 656.17412032
• SMILES: c1(=O)c2c(occ1c1ccc(cc1)OC)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)cc2OC(=O)C
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(OC(=O)C)cc(c2)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C32H32O15/c1-15(33)40-14-26-29(43-17(3)35)30(44-18(4)36)31(45-19(5)37)32(47-26)46-22-11-24-27(25(12-22)42-16(2)34)28(38)23(13-41-24)20-7-9-21(39-6)10-8-20/h7-13,26,29-32H,14H2,1-6H3/t26-,29-,30+,31-,32-/m1/s1
• InChIKey: XHCIZLWHEPIQDR-GEBXWWPGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244195
• PubChem CID: 16397034

CALCULATED PROPERTIES

• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): 1.9800262
• LogD (pH = 7.4): 1.9800262
• Log P: 1.9800262
• Molar Refractivity: 154.0671 cm^3
• Polarizability: 62.00404 Å^3
• Polar Surface Area: 185.49 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers Conformers
• Classification: Derivatives & analogs of Natural Compounds