1-(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetyl)piperidin-4-one

• ChemBase ID: 218083
• Molecular Formular: C22H25NO5
• Molecular Mass: 383.4376
• Monoisotopic Mass: 383.17327291
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)N1CCC(=O)CC1
• Canonical SMILES: O=C1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C22H25NO5/c1-13-16-10-14-4-7-22(2,3)28-18(14)12-19(16)27-21(26)17(13)11-20(25)23-8-5-15(24)6-9-23/h10,12H,4-9,11H2,1-3H3
• InChIKey: RCQBUBWBYDBYKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetyl)piperidin-4-one
• IUPAC Traditional name: 1-(2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetyl)piperidin-4-one

Database IDs

• PubChem SID: 164273993
• PubChem CID: 16408063

CALCULATED PROPERTIES

• Acid pKa: 14.745386
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.249942
• LogD (pH = 7.4): 2.249942
• Log P: 2.249942
• Molar Refractivity: 103.9759 cm^3
• Polarizability: 40.083702 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds