(4E)-N-cyclopentyl-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamide

• ChemBase ID: 224961
• Molecular Formular: C22H29NO5
• Molecular Mass: 387.46936
• Monoisotopic Mass: 387.20457303
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)NC1CCCC1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)NC2CCCC2)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C22H29NO5/c1-13(9-11-18(24)23-15-6-4-5-7-15)8-10-16-20(25)19-17(12-28-22(19)26)14(2)21(16)27-3/h8,15,25H,4-7,9-12H2,1-3H3,(H,23,24)/b13-8+
• InChIKey: OCORRTIZMPWMTN-MDWZMJQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-N-cyclopentyl-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamide
• IUPAC Traditional name: (4E)-N-cyclopentyl-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide

Database IDs

• PubChem SID: 164280871
• PubChem CID: 52905514

CALCULATED PROPERTIES

• Acid pKa: 9.758771
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.2990026
• LogD (pH = 7.4): 4.297151
• Log P: 4.2990327
• Molar Refractivity: 108.3655 cm^3
• Polarizability: 41.25261 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds