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

• ChemBase ID: 174468
• Molecular Formular: C30H26O10
• Molecular Mass: 546.52144
• Monoisotopic Mass: 546.15259703
• SMILES: [C@H]1([C@@H]([C@@H]([C@@H](O[C@H]1CO)Oc1ccc2c(c1)oc(=O)cc2C)OC(=O)c1ccccc1)OC(=O)c1ccccc1)O
• Canonical SMILES: OC[C@@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)cc3C)[C@H]([C@H]([C@H]1O)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• InChI: InChI=1S/C30H26O10/c1-17-14-24(32)37-22-15-20(12-13-21(17)22)36-30-27(40-29(35)19-10-6-3-7-11-19)26(25(33)23(16-31)38-30)39-28(34)18-8-4-2-5-9-18/h2-15,23,25-27,30-31,33H,16H2,1H3/t23-,25+,26+,27-,30-/m1/s1
• InChIKey: AKKCDRQNKYKFTQ-GPFDADSCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5S,6R)-3-(benzoyloxy)-5-hydroxy-6-(hydroxymethyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-4-yl benzoate
• IUPAC Traditional name: (2S,3R,4S,5S,6R)-3-(benzoyloxy)-5-hydroxy-6-(hydroxymethyl)-2-[(4-methyl-2-oxochromen-7-yl)oxy]oxan-4-yl benzoate
• Synonyms: 4-Methylumbelliferyl 2,3-Di-O-benzoyl-β-D-galactopyranoside

Database IDs

• PubChem SID: 164230378
• PubChem CID: 71750659

CALCULATED PROPERTIES

• Acid pKa: 13.009746
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 4.5017204
• LogD (pH = 7.4): 4.5017195
• Log P: 4.5017204
• Molar Refractivity: 139.5999 cm^3
• Polarizability: 54.888298 Å^3
• Polar Surface Area: 137.82 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 125-130°C

Safety Information

• Storage Condition: Refrigerator