6-hydroxy-4-(7-methoxy-1-benzofuran-2-yl)-2H-chromen-2-one

• ChemBase ID: 207804
• Molecular Formular: C18H12O5
• Molecular Mass: 308.28488
• Monoisotopic Mass: 308.06847348
• SMILES: c1(c2c3c(oc(=O)c2)ccc(c3)O)oc2c(c1)cccc2OC
• Canonical SMILES: COc1cccc2c1oc(c2)c1cc(=O)oc2c1cc(O)cc2
• InChI: InChI=1S/C18H12O5/c1-21-15-4-2-3-10-7-16(23-18(10)15)13-9-17(20)22-14-6-5-11(19)8-12(13)14/h2-9,19H,1H3
• InChIKey: WBQSJHIMMDIZDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-4-(7-methoxy-1-benzofuran-2-yl)-2H-chromen-2-one
• IUPAC Traditional name: 6-hydroxy-4-(7-methoxy-1-benzofuran-2-yl)chromen-2-one

Database IDs

• PubChem SID: 164263714
• PubChem CID: 1781385

CALCULATED PROPERTIES

• Acid pKa: 9.28189
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.834375
• LogD (pH = 7.4): 2.8288171
• Log P: 2.8344462
• Molar Refractivity: 92.264 cm^3
• Polarizability: 32.785057 Å^3
• Polar Surface Area: 68.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds