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

• ChemBase ID: 206476
• Molecular Formular: C21H20O8
• Molecular Mass: 400.3787
• Monoisotopic Mass: 400.1158176
• SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)Oc1cc2c(c(cc(=O)o2)c2ccccc2)cc1
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)cc3c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C21H20O8/c22-10-16-18(24)19(25)20(26)21(29-16)27-12-6-7-13-14(11-4-2-1-3-5-11)9-17(23)28-15(13)8-12/h1-9,16,18-22,24-26H,10H2/t16-,18-,19+,20-,21-/m1/s1
• InChIKey: SGRGSGBBTICBSH-QNDFHXLGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262386
• PubChem CID: 7092733

CALCULATED PROPERTIES

• Acid pKa: 12.20014
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.6449247
• LogD (pH = 7.4): 0.6449179
• Log P: 0.64492476
• Molar Refractivity: 109.2266 cm^3
• Polarizability: 39.536312 Å^3
• Polar Surface Area: 125.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds