1-[(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoyl]piperidine-4-carboxamide

• ChemBase ID: 224910
• Molecular Formular: C23H30N2O6
• Molecular Mass: 430.4941
• Monoisotopic Mass: 430.21038669
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)N1CCC(C(=O)N)CC1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)N2CCC(CC2)C(=O)N)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C23H30N2O6/c1-13(5-7-18(26)25-10-8-15(9-11-25)22(24)28)4-6-16-20(27)19-17(12-31-23(19)29)14(2)21(16)30-3/h4,15,27H,5-12H2,1-3H3,(H2,24,28)/b13-4+
• InChIKey: WNOWEEMLIKYHPC-YIXHJXPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]piperidine-4-carboxamide

Database IDs

• PubChem SID: 164280820
• PubChem CID: 52905451

CALCULATED PROPERTIES

• Acid pKa: 9.758773
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.434146
• LogD (pH = 7.4): 2.4322932
• Log P: 2.434175
• Molar Refractivity: 117.0531 cm^3
• Polarizability: 44.34095 Å^3
• Polar Surface Area: 119.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds