[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[3-(2H-1,3-benzodioxol-5-yl)-6-ethyl-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methyl acetate

• ChemBase ID: 181864
• Molecular Formular: C32H32O14
• Molecular Mass: 640.58808
• Monoisotopic Mass: 640.1792057
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@@H]1Oc1cc2c(c(=O)c(co2)c2cc3c(OCO3)cc2)cc1CC)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CCc1cc2c(cc1O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)occ(c2=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C32H32O14/c1-6-19-9-21-25(39-12-22(28(21)37)20-7-8-23-26(10-20)41-14-40-23)11-24(19)45-32-31(44-18(5)36)30(43-17(4)35)29(42-16(3)34)27(46-32)13-38-15(2)33/h7-12,27,29-32H,6,13-14H2,1-5H3/t27-,29-,30+,31-,32+/m1/s1
• InChIKey: NDEVARCRJOYXJL-ICLVLUFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[3-(2H-1,3-benzodioxol-5-yl)-6-ethyl-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[3-(2H-1,3-benzodioxol-5-yl)-6-ethyl-4-oxochromen-7-yl]oxy}oxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164237774
• PubChem CID: 16395305

CALCULATED PROPERTIES

• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): 3.11166
• LogD (pH = 7.4): 3.11166
• Log P: 3.11166
• Molar Refractivity: 151.8806 cm^3
• Polarizability: 61.083927 Å^3
• Polar Surface Area: 168.42 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds