methyl 1-[2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetyl]piperidine-4-carboxylate

• ChemBase ID: 217716
• Molecular Formular: C24H29NO7
• Molecular Mass: 443.48956
• Monoisotopic Mass: 443.19440227
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)N1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C24H29NO7/c1-14-11-20(27)31-22-16-5-8-24(2,3)32-17(16)12-18(21(14)22)30-13-19(26)25-9-6-15(7-10-25)23(28)29-4/h11-12,15H,5-10,13H2,1-4H3
• InChIKey: PTCUNTNDRJMBNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetyl]piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-[2-({4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetyl]piperidine-4-carboxylate

Database IDs

• PubChem SID: 164273626
• PubChem CID: 16407713

CALCULATED PROPERTIES

• Acid pKa: 16.585102
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.286418
• LogD (pH = 7.4): 2.286418
• Log P: 2.2864182
• Molar Refractivity: 116.5758 cm^3
• Polarizability: 45.181004 Å^3
• Polar Surface Area: 91.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds