2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one

• ChemBase ID: 304102
• Molecular Formular: C22H22O12
• Molecular Mass: 478.40288
• Monoisotopic Mass: 478.11112614
• SMILES: c1(cc(c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)c1cc(c(c(c1)O)OC)O)O)O
• Canonical SMILES: COc1c(O)cc(cc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O
• InChI: InChI=1S/C22H22O12/c1-7-15(27)17(29)18(30)22(32-7)34-21-16(28)14-10(24)5-9(23)6-13(14)33-19(21)8-3-11(25)20(31-2)12(26)4-8/h3-7,15,17-18,22-27,29-30H,1-2H3/t7-,15-,17+,18+,22-/m0/s1
• InChIKey: NAQNISJXKDSYJD-DHWIRCOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one
• IUPAC Traditional name: 2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one
• Synonyms: Mearnsitrin

Database IDs

• CAS Number: 30484-88-9

CALCULATED PROPERTIES

• Acid pKa: 6.3746934
• H Acceptors: 12
• H Donor: 7
• LogD (pH = 5.5): 0.69025695
• LogD (pH = 7.4): -0.38730988
• Log P: 0.7444034
• Molar Refractivity: 114.195 cm^3
• Polarizability: 44.065342 Å^3
• Polar Surface Area: 195.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder