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

• ChemBase ID: 220342
• Molecular Formular: C25H27NO6
• Molecular Mass: 437.48498
• Monoisotopic Mass: 437.18383759
• SMILES: c1(c2c(oc(=O)c1CC(=O)Nc1ccc(cc1)OC)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)Nc1ccc(cc1)OC)c(=O)o2
• InChI: InChI=1S/C25H27NO6/c1-14-18(12-21(27)26-15-6-8-16(29-4)9-7-15)24(28)31-23-17-10-11-25(2,3)32-19(17)13-20(30-5)22(14)23/h6-9,13H,10-12H2,1-5H3,(H,26,27)
• InChIKey: XAKYWHKUYYLCIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276252
• PubChem CID: 17572164

CALCULATED PROPERTIES

• Acid pKa: 10.87977
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7455268
• LogD (pH = 7.4): 3.7453847
• Log P: 3.7455285
• Molar Refractivity: 121.0886 cm^3
• Polarizability: 46.14345 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds