6-[(2E)-6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-methyl-6-oxohex-2-en-1-yl]-7-hydroxy-5-methoxy-4-methyl-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 224975
• Molecular Formular: C28H32ClNO6
• Molecular Mass: 514.00978
• Monoisotopic Mass: 513.19181543
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)N1CCC(CC1)(c1ccc(cc1)Cl)O)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)N2CCC(CC2)(O)c2ccc(cc2)Cl)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C28H32ClNO6/c1-17(4-10-21-25(32)24-22(16-36-27(24)33)18(2)26(21)35-3)5-11-23(31)30-14-12-28(34,13-15-30)19-6-8-20(29)9-7-19/h4,6-9,32,34H,5,10-16H2,1-3H3/b17-4+
• InChIKey: LSTKVCZWIOOMQA-HAVNEIBRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2E)-6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-methyl-6-oxohex-2-en-1-yl]-7-hydroxy-5-methoxy-4-methyl-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 6-[(2E)-6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-methyl-6-oxohex-2-en-1-yl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one

Database IDs

• PubChem SID: 164280885
• PubChem CID: 52905530

CALCULATED PROPERTIES

• Acid pKa: 9.758746
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.7383246
• LogD (pH = 7.4): 4.736471
• Log P: 4.7383533
• Molar Refractivity: 139.8803 cm^3
• Polarizability: 53.342503 Å^3
• Polar Surface Area: 96.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds