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

• ChemBase ID: 224727
• Molecular Formular: C21H25NO5
• Molecular Mass: 371.4269
• Monoisotopic Mass: 371.17327291
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C21H25NO5/c1-13-10-18(24)26-20-14-6-7-21(2,3)27-15(14)11-16(19(13)20)25-12-17(23)22-8-4-5-9-22/h10-11H,4-9,12H2,1-3H3
• InChIKey: OWPRYDZHAICDHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280637
• PubChem CID: 52905246

CALCULATED PROPERTIES

• Acid pKa: 16.58554
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4732108
• LogD (pH = 7.4): 2.4732108
• Log P: 2.4732108
• Molar Refractivity: 100.9658 cm^3
• Polarizability: 38.848824 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds