1-[2-({8,8-dimethyl-2-oxo-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetyl]piperidine-4-carboxylic acid

• ChemBase ID: 216929
• Molecular Formular: C28H29NO7
• Molecular Mass: 491.53236
• Monoisotopic Mass: 491.19440227
• SMILES: c12c(cc(=O)oc1c1c(cc2OCC(=O)N2CCC(C(=O)O)CC2)OC(CC1)(C)C)c1ccccc1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)COc1cc2OC(C)(C)CCc2c2c1c(cc(=O)o2)c1ccccc1
• InChI: InChI=1S/C28H29NO7/c1-28(2)11-8-19-21(36-28)15-22(34-16-23(30)29-12-9-18(10-13-29)27(32)33)25-20(14-24(31)35-26(19)25)17-6-4-3-5-7-17/h3-7,14-15,18H,8-13,16H2,1-2H3,(H,32,33)
• InChIKey: VRMRZILIZGROAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272839
• PubChem CID: 16407092

CALCULATED PROPERTIES

• Acid pKa: 3.7761059
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5490516
• LogD (pH = 7.4): 0.0011351954
• Log P: 3.274328
• Molar Refractivity: 141.0774 cm^3
• Polarizability: 50.801025 Å^3
• Polar Surface Area: 102.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds