3-(quinolin-2-yl)-7-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

• ChemBase ID: 191541
• Molecular Formular: C24H21NO8
• Molecular Mass: 451.42544
• Monoisotopic Mass: 451.12671664
• SMILES: c1(c(=O)c2c(oc1)cc(O[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)CO)O)O)O)cc2)c1nc2c(cc1)cccc2
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc3c(n2)cccc3)[C@@H]([C@@H]([C@@H]1O)O)O
• InChI: InChI=1S/C24H21NO8/c26-10-19-21(28)22(29)23(30)24(33-19)32-13-6-7-14-18(9-13)31-11-15(20(14)27)17-8-5-12-3-1-2-4-16(12)25-17/h1-9,11,19,21-24,26,28-30H,10H2/t19-,21-,22-,23-,24-/m1/s1
• InChIKey: SOJCSFAYZGNMEP-JTYPQFNSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(quinolin-2-yl)-7-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
• IUPAC Traditional name: 3-(quinolin-2-yl)-7-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

Database IDs

• PubChem SID: 164247451
• PubChem CID: 16397681

CALCULATED PROPERTIES

• Acid pKa: 12.20014
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): 1.309187
• LogD (pH = 7.4): 1.3094299
• Log P: 1.3094399
• Molar Refractivity: 113.4148 cm^3
• Polarizability: 46.087017 Å^3
• Polar Surface Area: 138.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds