8,8-dimethyl-5-[2-oxo-2-(pyrrolidin-1-yl)ethoxy]-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one

• ChemBase ID: 224506
• Molecular Formular: C26H27NO5
• Molecular Mass: 433.49628
• Monoisotopic Mass: 433.18892297
• SMILES: c12c(cc(=O)oc1c1c(cc2OCC(=O)N2CCCC2)OC(CC1)(C)C)c1ccccc1
• Canonical SMILES: O=C(N1CCCC1)COc1cc2OC(C)(C)CCc2c2c1c(cc(=O)o2)c1ccccc1
• InChI: InChI=1S/C26H27NO5/c1-26(2)11-10-18-20(32-26)15-21(30-16-22(28)27-12-6-7-13-27)24-19(14-23(29)31-25(18)24)17-8-4-3-5-9-17/h3-5,8-9,14-15H,6-7,10-13,16H2,1-2H3
• InChIKey: PVJBBVHTHDUYPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8,8-dimethyl-5-[2-oxo-2-(pyrrolidin-1-yl)ethoxy]-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one
• IUPAC Traditional name: 8,8-dimethyl-5-[2-oxo-2-(pyrrolidin-1-yl)ethoxy]-4-phenyl-9H,10H-pyrano[2,3-h]chromen-2-one

Database IDs

• PubChem SID: 164280416
• PubChem CID: 52905013

CALCULATED PROPERTIES

• Acid pKa: 16.585531
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.607015
• LogD (pH = 7.4): 3.607015
• Log P: 3.607015
• Molar Refractivity: 130.2365 cm^3
• Polarizability: 46.5707 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds