2-(2,6-dimethoxyphenyl)-5,6-dimethoxy-4H-chromen-4-one

• ChemBase ID: 130234
• Molecular Formular: C19H18O6
• Molecular Mass: 342.34262
• Monoisotopic Mass: 342.1103383
• SMILES: O=c1c2c(OC)c(OC)ccc2oc(c1)c1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1c1cc(=O)c2c(o1)ccc(c2OC)OC)OC
• InChI: InChI=1S/C19H18O6/c1-21-12-6-5-7-13(22-2)18(12)16-10-11(20)17-14(25-16)8-9-15(23-3)19(17)24-4/h5-10H,1-4H3
• InChIKey: PBQMALAAFQMDSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-dimethoxyphenyl)-5,6-dimethoxy-4H-chromen-4-one
• IUPAC Traditional name: zapotin
• Synonyms: Zapotin

Database IDs

• CAS Number: 14813-19-5
• PubChem SID: 162224514
• PubChem CID: 629965
• Chemspider ID: 547068
• Wikipedia Title: Zapotin

CALCULATED PROPERTIES

• Acid pKa: 14.055144
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.3367
• LogD (pH = 7.4): 2.3367
• Log P: 2.3367
• Molar Refractivity: 92.824 cm^3
• Polarizability: 35.364796 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true