[(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-5-acetamido-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-2-yl]methyl acetate

• ChemBase ID: 174490
• Molecular Formular: C24H27NO11
• Molecular Mass: 505.47128
• Monoisotopic Mass: 505.15841069
• SMILES: c1(ccc2c(c1)oc(=O)cc2C)O[C@H]1O[C@H]([C@H]([C@@H]([C@@H]1NC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@H](Oc2ccc3c(c2)oc(=O)cc3C)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C24H27NO11/c1-11-8-20(30)35-18-9-16(6-7-17(11)18)34-24-21(25-12(2)26)23(33-15(5)29)22(32-14(4)28)19(36-24)10-31-13(3)27/h6-9,19,21-24H,10H2,1-5H3,(H,25,26)/t19-,21-,22-,23-,24+/m1/s1
• InChIKey: UXRGMYFQEBYUQU-LBRNTXKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-5-acetamido-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-5-acetamido-6-[(4-methyl-2-oxochromen-7-yl)oxy]oxan-2-yl]methyl acetate
• Synonyms: 4-Methyl-7-[[3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxy-α-D-galactopyranosyl]oxy]-2H-1-benzopyran-2-one; 4-Methylumbelliferyl 2-Acetamido-2-deoxy-3,4,6-tri-O-acetyl-α-D-Glucopyranoside

Database IDs

• CAS Number: 124167-45-9
• PubChem SID: 164230400
• PubChem CID: 14443552

CALCULATED PROPERTIES

• Acid pKa: 12.014809
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.5464615
• LogD (pH = 7.4): 0.5464525
• Log P: 0.5464618
• Molar Refractivity: 118.5117 cm^3
• Polarizability: 47.718452 Å^3
• Polar Surface Area: 152.76 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White Solid