(2S)-2-(2,6-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 304264
• Molecular Formular: C15H12O6
• Molecular Mass: 288.25218
• Monoisotopic Mass: 288.0633881
• SMILES: c1(cc(c2c(c1)O[C@@H](CC2=O)c1c(cccc1O)O)O)O
• Canonical SMILES: Oc1cc2O[C@@H](CC(=O)c2c(c1)O)c1c(O)cccc1O
• InChI: InChI=1S/C15H12O6/c16-7-4-10(19)15-11(20)6-13(21-12(15)5-7)14-8(17)2-1-3-9(14)18/h1-5,13,16-19H,6H2/t13-/m0/s1
• InChIKey: TWELZOKMSAJRKP-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2,6-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: (2S)-2-(2,6-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 2',5,6',7-Tetrahydroxyflavanone

Database IDs

• CAS Number: 80604-16-6

CALCULATED PROPERTIES

• Acid pKa: 7.820603
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.5294857
• LogD (pH = 7.4): 2.3879945
• Log P: 2.5315428
• Molar Refractivity: 73.2707 cm^3
• Polarizability: 27.938166 Å^3
• Polar Surface Area: 107.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder