8-methoxy-4-methyl-3-[(3-oxobutan-2-yl)oxy]-6H-benzo[c]chromen-6-one

• ChemBase ID: 191725
• Molecular Formular: C19H18O5
• Molecular Mass: 326.34322
• Monoisotopic Mass: 326.11542368
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(C(=O)C)C)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1C)OC(C(=O)C)C
• InChI: InChI=1S/C19H18O5/c1-10-17(23-12(3)11(2)20)8-7-15-14-6-5-13(22-4)9-16(14)19(21)24-18(10)15/h5-9,12H,1-4H3
• InChIKey: HAGNRTFEFLGJNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-4-methyl-3-[(3-oxobutan-2-yl)oxy]-6H-benzo[c]chromen-6-one
• IUPAC Traditional name: 8-methoxy-4-methyl-3-[(3-oxobutan-2-yl)oxy]benzo[c]chromen-6-one

Database IDs

• PubChem SID: 164247635
• PubChem CID: 3608783

CALCULATED PROPERTIES

• Acid pKa: 18.155478
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4997795
• LogD (pH = 7.4): 3.4997795
• Log P: 3.4997795
• Molar Refractivity: 89.0363 cm^3
• Polarizability: 35.49903 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds