[(2R,3S,4S,5R,6S)-4,5-bis(benzoyloxy)-3-hydroxy-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-2-yl]methyl benzoate

• ChemBase ID: 174547
• Molecular Formular: C37H30O11
• Molecular Mass: 650.6275
• Monoisotopic Mass: 650.17881178
• SMILES: [C@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)c1ccccc1)Oc1ccc2c(c1)oc(=O)cc2C)OC(=O)c1ccccc1)OC(=O)c1ccccc1)O
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)O[C@@H]1O[C@@H](COC(=O)c2ccccc2)[C@@H]([C@@H]([C@@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)O
• InChI: InChI=1S/C37H30O11/c1-22-19-30(38)45-28-20-26(17-18-27(22)28)44-37-33(48-36(42)25-15-9-4-10-16-25)32(47-35(41)24-13-7-3-8-14-24)31(39)29(46-37)21-43-34(40)23-11-5-2-6-12-23/h2-20,29,31-33,37,39H,21H2,1H3/t29-,31+,32+,33-,37-/m1/s1
• InChIKey: HXIAWNZLIFDIBM-GCQONFEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4S,5R,6S)-4,5-bis(benzoyloxy)-3-hydroxy-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-2-yl]methyl benzoate
• IUPAC Traditional name: [(2R,3S,4S,5R,6S)-4,5-bis(benzoyloxy)-3-hydroxy-6-[(4-methyl-2-oxochromen-7-yl)oxy]oxan-2-yl]methyl benzoate
• Synonyms: 4-Methyl-7-[(2,3,6-tri-O-benzoyl-β-D-galactopyranosyl)oxy]-2H-1-benzopyran-2-one; 4-Methylumbelliferyl 2,3,6-Tri-O-benzoyl-β-D-galactopyranoside

Database IDs

• CAS Number: 849207-61-0
• PubChem SID: 164230457
• PubChem CID: 71307139

CALCULATED PROPERTIES

• Acid pKa: 13.019865
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 6.9970202
• LogD (pH = 7.4): 6.9970193
• Log P: 6.9970202
• Molar Refractivity: 169.4219 cm^3
• Polarizability: 66.41852 Å^3
• Polar Surface Area: 143.89 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

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