N-(3,4-dimethoxyphenyl)-2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

• ChemBase ID: 214479
• Molecular Formular: C25H27NO7
• Molecular Mass: 453.48438
• Monoisotopic Mass: 453.17875221
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)Nc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)NC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C25H27NO7/c1-14-10-22(28)32-24-16-8-9-25(2,3)33-18(16)12-20(23(14)24)31-13-21(27)26-15-6-7-17(29-4)19(11-15)30-5/h6-7,10-12H,8-9,13H2,1-5H3,(H,26,27)
• InChIKey: JJSGXGIRILITAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethoxyphenyl)-2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide
• IUPAC Traditional name: N-(3,4-dimethoxyphenyl)-2-({4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

Database IDs

• PubChem SID: 164270389
• PubChem CID: 4967667

CALCULATED PROPERTIES

• Acid pKa: 12.609504
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.5459633
• LogD (pH = 7.4): 3.5459607
• Log P: 3.5459633
• Molar Refractivity: 123.0129 cm^3
• Polarizability: 46.842945 Å^3
• Polar Surface Area: 92.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds