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

• ChemBase ID: 195267
• Molecular Formular: C22H22O10
• Molecular Mass: 446.40408
• Monoisotopic Mass: 446.1212969
• SMILES: c1(=O)c2c(occ1c1ccc(O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)cc1)cc(cc2O)OC
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc(cc2)c2coc3c(c2=O)c(O)cc(c3)OC)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C22H22O10/c1-29-12-6-14(24)17-15(7-12)30-9-13(18(17)25)10-2-4-11(5-3-10)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21-,22-/m1/s1
• InChIKey: OFUWGCQDMVDLIR-RECXWPGBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251177
• PubChem CID: 16398538

CALCULATED PROPERTIES

• Acid pKa: 8.5334635
• H Acceptors: 10
• H Donor: 5
• LogD (pH = 5.5): 0.9542997
• LogD (pH = 7.4): 0.9241371
• Log P: 0.9546983
• Molar Refractivity: 108.3096 cm^3
• Polarizability: 42.729107 Å^3
• Polar Surface Area: 155.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds