N-(2H-1,3-benzodioxol-5-ylmethyl)-2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

• ChemBase ID: 214437
• Molecular Formular: C25H25NO7
• Molecular Mass: 451.4685
• Monoisotopic Mass: 451.16310215
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(NCc1ccc2c(c1)OCO2)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C25H25NO7/c1-14-8-22(28)32-24-16-6-7-25(2,3)33-18(16)10-20(23(14)24)29-12-21(27)26-11-15-4-5-17-19(9-15)31-13-30-17/h4-5,8-10H,6-7,11-13H2,1-3H3,(H,26,27)
• InChIKey: RVYNNDWUTMMVHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-({4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

Database IDs

• PubChem SID: 164270347
• PubChem CID: 4967574

CALCULATED PROPERTIES

• Acid pKa: 13.6241
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.191444
• LogD (pH = 7.4): 3.1914437
• Log P: 3.191444
• Molar Refractivity: 118.9076 cm^3
• Polarizability: 46.12976 Å^3
• Polar Surface Area: 92.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds