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

• ChemBase ID: 305916
• Molecular Formular: C17H16O6
• Molecular Mass: 316.30534
• Monoisotopic Mass: 316.09468823
• SMILES: c1(cc(c2c(c1)OCC(C2=O)c1ccc(cc1OC)OC)O)O
• Canonical SMILES: COc1ccc(c(c1)OC)C1COc2c(C1=O)c(O)cc(c2)O
• InChI: InChI=1S/C17H16O6/c1-21-10-3-4-11(14(7-10)22-2)12-8-23-15-6-9(18)5-13(19)16(15)17(12)20/h3-7,12,18-19H,8H2,1-2H3
• InChIKey: LMLDNMHDNFCNCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dimethoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: homoferreirin
• Synonyms: Homoferreirin

Database IDs

• CAS Number: 482-01-9

CALCULATED PROPERTIES

• Acid pKa: 7.850531
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.7139616
• LogD (pH = 7.4): 2.5843391
• Log P: 2.7158809
• Molar Refractivity: 82.622 cm^3
• Polarizability: 31.737791 Å^3
• Polar Surface Area: 85.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder