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

• ChemBase ID: 218007
• Molecular Formular: C29H25NO7
• Molecular Mass: 499.5113
• Monoisotopic Mass: 499.16310215
• SMILES: c12c(cc(=O)oc1c1c(cc2OCC(=O)Nc2cc3c(OCO3)cc2)OC(CC1)(C)C)c1ccccc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCO2)COc1cc2OC(C)(C)CCc2c2c1c(cc(=O)o2)c1ccccc1
• InChI: InChI=1S/C29H25NO7/c1-29(2)11-10-19-22(37-29)14-24(27-20(13-26(32)36-28(19)27)17-6-4-3-5-7-17)33-15-25(31)30-18-8-9-21-23(12-18)35-16-34-21/h3-9,12-14H,10-11,15-16H2,1-2H3,(H,30,31)
• InChIKey: XLTDBTBDRKZHGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273917
• PubChem CID: 16407993

CALCULATED PROPERTIES

• Acid pKa: 12.58323
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.6183434
• LogD (pH = 7.4): 4.6183405
• Log P: 4.6183434
• Molar Refractivity: 145.1241 cm^3
• Polarizability: 51.99572 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