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

• ChemBase ID: 202703
• Molecular Formular: C22H22O9
• Molecular Mass: 430.40468
• Monoisotopic Mass: 430.12638228
• SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)Oc1cc2c(c(cc(=O)o2)c2ccc(cc2)OC)cc1
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)cc3c2ccc(cc2)OC)[C@@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-9-18(24)30-16-8-13(6-7-14(15)16)29-22-21(27)20(26)19(25)17(10-23)31-22/h2-9,17,19-23,25-27H,10H2,1H3/t17-,19+,20+,21-,22-/m1/s1
• InChIKey: DQIVYFNWBDHNFD-WHCFWRGISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258613
• PubChem CID: 16400307

CALCULATED PROPERTIES

• Acid pKa: 12.20014
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 0.48725343
• LogD (pH = 7.4): 0.48724663
• Log P: 0.48725352
• Molar Refractivity: 115.6898 cm^3
• Polarizability: 42.083473 Å^3
• Polar Surface Area: 134.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds