(2S,3R,4R,5S,6R)-2-({4,8-dimethoxyfuro[2,3-b]quinolin-7-yl}oxy)-6-methyloxane-3,4,5-triol

• ChemBase ID: 186059
• Molecular Formular: C19H21NO8
• Molecular Mass: 391.37194
• Monoisotopic Mass: 391.12671664
• SMILES: c12nc3c(c(c1ccc(c2OC)O[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)C)O)O)O)OC)cco3
• Canonical SMILES: COc1c(ccc2c1nc1occc1c2OC)O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C19H21NO8/c1-8-13(21)14(22)15(23)19(27-8)28-11-5-4-9-12(17(11)25-3)20-18-10(6-7-26-18)16(9)24-2/h4-8,13-15,19,21-23H,1-3H3/t8-,13-,14-,15-,19+/m1/s1
• InChIKey: KJOKSAQCWDHTOL-JHHSONQDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4R,5S,6R)-2-({4,8-dimethoxyfuro[2,3-b]quinolin-7-yl}oxy)-6-methyloxane-3,4,5-triol
• IUPAC Traditional name: (2S,3R,4R,5S,6R)-2-({4,8-dimethoxyfuro[2,3-b]quinolin-7-yl}oxy)-6-methyloxane-3,4,5-triol

Database IDs

• PubChem SID: 164241969
• PubChem CID: 7068014

CALCULATED PROPERTIES

• Acid pKa: 12.2134905
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 0.81736165
• LogD (pH = 7.4): 0.81741256
• Log P: 0.81741995
• Molar Refractivity: 94.281 cm^3
• Polarizability: 39.309204 Å^3
• Polar Surface Area: 123.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds