{[(2R,3S,4S,5R,6S)-3,4,5-tris(benzoyloxy)-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-2-yl]methoxy}sulfonic acid

• ChemBase ID: 178907
• Molecular Formular: C37H30O14S
• Molecular Mass: 730.6907
• Monoisotopic Mass: 730.13562664
• SMILES: [C@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COS(=O)(=O)O)Oc1ccc2c(c1)oc(=O)cc2C)OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)O[C@@H]1O[C@@H](COS(=O)(=O)O)[C@@H]([C@@H]([C@@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• InChI: InChI=1S/C37H30O14S/c1-22-19-30(38)47-28-20-26(17-18-27(22)28)46-37-33(51-36(41)25-15-9-4-10-16-25)32(50-35(40)24-13-7-3-8-14-24)31(29(48-37)21-45-52(42,43)44)49-34(39)23-11-5-2-6-12-23/h2-20,29,31-33,37H,21H2,1H3,(H,42,43,44)/t29-,31+,32+,33-,37-/m1/s1
• InChIKey: ROFIGSQDRQGRFR-GCQONFEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2R,3S,4S,5R,6S)-3,4,5-tris(benzoyloxy)-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-2-yl]methoxy}sulfonic acid
• IUPAC Traditional name: [(2R,3S,4S,5R,6S)-3,4,5-tris(benzoyloxy)-6-[(4-methyl-2-oxochromen-7-yl)oxy]oxan-2-yl]methoxysulfonic acid
• Synonyms: 2,3,4-Tri-O-benzoyl-4-methylumbelliferyl β-D-Galactopyranoside-6-sulfate

Database IDs

• PubChem SID: 164234817
• PubChem CID: 71752683

CALCULATED PROPERTIES

• Acid pKa: -2.2275014
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 4.675609
• LogD (pH = 7.4): 4.675607
• Log P: 7.0520062
• Molar Refractivity: 179.4137 cm^3
• Polarizability: 71.22677 Å^3
• Polar Surface Area: 187.26 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Dichloromethane, Methanol