7-hydroxy-8-methyl-4-{3-oxo-3H-benzo[f]chromen-2-yl}-2H-chromen-2-one

• ChemBase ID: 206117
• Molecular Formular: C23H14O5
• Molecular Mass: 370.35426
• Monoisotopic Mass: 370.08412355
• SMILES: c1(c2c(=O)oc3c(c2)c2c(cc3)cccc2)c2c(oc(=O)c1)c(c(cc2)O)C
• Canonical SMILES: O=c1cc(c2cc3c(oc2=O)ccc2c3cccc2)c2c(o1)c(C)c(cc2)O
• InChI: InChI=1S/C23H14O5/c1-12-19(24)8-7-15-16(11-21(25)28-22(12)15)18-10-17-14-5-3-2-4-13(14)6-9-20(17)27-23(18)26/h2-11,24H,1H3
• InChIKey: OJEHSAVBPHCDPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-8-methyl-4-{3-oxo-3H-benzo[f]chromen-2-yl}-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-8-methyl-4-{3-oxobenzo[f]chromen-2-yl}chromen-2-one

Database IDs

• PubChem SID: 164262027
• PubChem CID: 5582253

CALCULATED PROPERTIES

• Acid pKa: 8.062022
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.106952
• LogD (pH = 7.4): 4.023142
• Log P: 4.108134
• Molar Refractivity: 104.2044 cm^3
• Polarizability: 40.532787 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds