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

• ChemBase ID: 217732
• Molecular Formular: C24H30N2O6
• Molecular Mass: 442.5048
• Monoisotopic Mass: 442.21038669
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C24H30N2O6/c1-5-30-23(29)26-10-8-25(9-11-26)21(27)13-18-15(2)17-12-16-6-7-24(3,4)32-19(16)14-20(17)31-22(18)28/h12,14H,5-11,13H2,1-4H3
• InChIKey: YQYSKWHGNUAHIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273642
• PubChem CID: 16407728

CALCULATED PROPERTIES

• Acid pKa: 14.729429
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3170917
• LogD (pH = 7.4): 2.3170917
• Log P: 2.3170917
• Molar Refractivity: 118.194 cm^3
• Polarizability: 45.622025 Å^3
• Polar Surface Area: 85.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds