7-hydroxy-3-(1,2,3-trihydroxy-3-methylbutyl)-2H-chromen-2-one

• ChemBase ID: 304753
• Molecular Formular: C14H16O6
• Molecular Mass: 280.27324
• Monoisotopic Mass: 280.09468823
• SMILES: c1c(cc2c(c1)cc(c(=O)o2)C(C(C(C)(C)O)O)O)O
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)c(c2)C(C(C(O)(C)C)O)O
• InChI: InChI=1S/C14H16O6/c1-14(2,19)12(17)11(16)9-5-7-3-4-8(15)6-10(7)20-13(9)18/h3-6,11-12,15-17,19H,1-2H3
• InChIKey: UWTSEUOPXSZNNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3-(1,2,3-trihydroxy-3-methylbutyl)-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-3-(1,2,3-trihydroxy-3-methylbutyl)chromen-2-one
• Synonyms: BBP01021

CALCULATED PROPERTIES

• Acid pKa: 7.774221
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.028766396
• LogD (pH = 7.4): -0.12082643
• Log P: 0.031055436
• Molar Refractivity: 70.6433 cm^3
• Polarizability: 27.450151 Å^3
• Polar Surface Area: 107.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder