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

• ChemBase ID: 202226
• Molecular Formular: C17H20O8
• Molecular Mass: 352.3359
• Monoisotopic Mass: 352.1158176
• SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)Oc1cc2oc(=O)c(c(c2cc1)C)C
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)c(c3C)C)[C@@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C17H20O8/c1-7-8(2)16(22)24-11-5-9(3-4-10(7)11)23-17-15(21)14(20)13(19)12(6-18)25-17/h3-5,12-15,17-21H,6H2,1-2H3/t12-,13+,14+,15-,17-/m1/s1
• InChIKey: PBKOPTJDPFQPKU-RUCLQGLUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258136
• PubChem CID: 7088528

CALCULATED PROPERTIES

• Acid pKa: 12.20014
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.09332879
• LogD (pH = 7.4): -0.09333558
• Log P: -0.09332871
• Molar Refractivity: 84.313 cm^3
• Polarizability: 33.699467 Å^3
• Polar Surface Area: 125.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds