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

• ChemBase ID: 220365
• Molecular Formular: C25H25NO7
• Molecular Mass: 451.4685
• Monoisotopic Mass: 451.16310215
• SMILES: c1(c2c(oc(=O)c1CC(=O)Nc1cc3c(OCO3)cc1)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)Nc1ccc3c(c1)OCO3)c(=O)o2
• InChI: InChI=1S/C25H25NO7/c1-13-16(10-21(27)26-14-5-6-17-19(9-14)31-12-30-17)24(28)32-23-15-7-8-25(2,3)33-18(15)11-20(29-4)22(13)23/h5-6,9,11H,7-8,10,12H2,1-4H3,(H,26,27)
• InChIKey: DZISGPNORJZGES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276275
• PubChem CID: 17572182

CALCULATED PROPERTIES

• Acid pKa: 10.874622
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.5264316
• LogD (pH = 7.4): 3.5262878
• Log P: 3.5264332
• Molar Refractivity: 120.3923 cm^3
• Polarizability: 46.12142 Å^3
• Polar Surface Area: 92.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds