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

• ChemBase ID: 305956
• Molecular Formular: C15H12O6
• Molecular Mass: 288.25218
• Monoisotopic Mass: 288.0633881
• SMILES: c1(cc(c2c(c1)OCC(C2=O)c1ccc(cc1O)O)O)O
• Canonical SMILES: Oc1ccc(c(c1)O)C1COc2c(C1=O)c(O)cc(c2)O
• InChI: InChI=1S/C15H12O6/c16-7-1-2-9(11(18)3-7)10-6-21-13-5-8(17)4-12(19)14(13)15(10)20/h1-5,10,16-19H,6H2
• InChIKey: WNHXBLZBOWXNQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: (+-)-dalbergioidin
• Synonyms: Dalbergioidin

Database IDs

• CAS Number: 30368-42-4

CALCULATED PROPERTIES

• Acid pKa: 7.8253765
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.4220586
• LogD (pH = 7.4): 2.2835488
• Log P: 2.4240928
• Molar Refractivity: 73.6574 cm^3
• Polarizability: 27.940199 Å^3
• Polar Surface Area: 107.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder