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

• ChemBase ID: 220022
• Molecular Formular: C26H29NO6
• Molecular Mass: 451.51156
• Monoisotopic Mass: 451.19948765
• SMILES: c1(c2c(oc(=O)c1CC(=O)Nc1c(ccc(c1)C)OC)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)Nc1cc(C)ccc1OC)c(=O)o2
• InChI: InChI=1S/C26H29NO6/c1-14-7-8-19(30-5)18(11-14)27-22(28)12-17-15(2)23-21(31-6)13-20-16(24(23)32-25(17)29)9-10-26(3,4)33-20/h7-8,11,13H,9-10,12H2,1-6H3,(H,27,28)
• InChIKey: LSMWDQFYYMDJMU-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-(2-methoxy-5-methylphenyl)acetamide
• IUPAC Traditional name: 2-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}-N-(2-methoxy-5-methylphenyl)acetamide

Database IDs

• PubChem SID: 164275932
• PubChem CID: 17571883

CALCULATED PROPERTIES

• Acid pKa: 10.821768
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.258948
• LogD (pH = 7.4): 4.2587857
• Log P: 4.2589498
• Molar Refractivity: 126.1298 cm^3
• Polarizability: 47.90688 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