8-[(3,4-dimethoxyphenyl)(methoxy)methyl]-7-hydroxy-4-methyl-2H-benzo[h]chromen-2-one

• ChemBase ID: 220396
• Molecular Formular: C24H22O6
• Molecular Mass: 406.42788
• Monoisotopic Mass: 406.14163842
• SMILES: c12c3c(c(c(C(c4cc(c(cc4)OC)OC)OC)cc3)O)ccc1c(cc(=O)o2)C
• Canonical SMILES: COC(c1ccc2c(c1O)ccc1c2oc(=O)cc1C)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C24H22O6/c1-13-11-21(25)30-24-15(13)6-7-16-17(24)8-9-18(22(16)26)23(29-4)14-5-10-19(27-2)20(12-14)28-3/h5-12,23,26H,1-4H3
• InChIKey: BEASPGXVZCQOJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(3,4-dimethoxyphenyl)(methoxy)methyl]-7-hydroxy-4-methyl-2H-benzo[h]chromen-2-one
• IUPAC Traditional name: 8-[(3,4-dimethoxyphenyl)(methoxy)methyl]-7-hydroxy-4-methylbenzo[h]chromen-2-one

Database IDs

• PubChem SID: 164276306
• PubChem CID: 17572209

CALCULATED PROPERTIES

• Acid pKa: 8.558025
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.1129627
• LogD (pH = 7.4): 4.0843635
• Log P: 4.11334
• Molar Refractivity: 113.038 cm^3
• Polarizability: 44.642326 Å^3
• Polar Surface Area: 74.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds