(4aR,6S,7R,8S,8aS)-8-(benzoyloxy)-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl benzoate

• ChemBase ID: 174466
• Molecular Formular: C37H30O10
• Molecular Mass: 634.6281
• Monoisotopic Mass: 634.18389716
• SMILES: [C@@H]12[C@@H]([C@@H]([C@@H](O[C@@H]1COC(O2)c1ccccc1)Oc1ccc2c(c1)oc(=O)cc2C)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)O[C@@H]1O[C@@H]2COC(O[C@@H]2[C@@H]([C@@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C37H30O10/c1-22-19-30(38)43-28-20-26(17-18-27(22)28)42-37-33(46-35(40)24-13-7-3-8-14-24)32(45-34(39)23-11-5-2-6-12-23)31-29(44-37)21-41-36(47-31)25-15-9-4-10-16-25/h2-20,29,31-33,36-37H,21H2,1H3/t29-,31+,32+,33-,36?,37-/m1/s1
• InChIKey: IIEVGBKLACWRLP-JREZGWNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,6S,7R,8S,8aS)-8-(benzoyloxy)-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl benzoate
• IUPAC Traditional name: (4aR,6S,7R,8S,8aS)-8-(benzoyloxy)-6-[(4-methyl-2-oxochromen-7-yl)oxy]-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl benzoate
• Synonyms: 4-Methylumbelliferyl 2,3-Di-O-benzoyl-4,6-O-benzylidene-β-D-galactopyranoside

Database IDs

• PubChem SID: 164230376
• PubChem CID: 71307140

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 7.6667995
• LogD (pH = 7.4): 7.6667995
• Log P: 7.6667995
• Molar Refractivity: 166.4835 cm^3
• Polarizability: 65.68682 Å^3
• Polar Surface Area: 115.82 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: White Solid