methyl 2-[1-(2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetyl)piperidin-4-yl]acetate

• ChemBase ID: 225510
• Molecular Formular: C25H31NO6
• Molecular Mass: 441.51674
• Monoisotopic Mass: 441.21513772
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)OCC(=C)C)CC(=O)N1CCC(CC(=O)OC)CC1
• Canonical SMILES: COC(=O)CC1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCC(=C)C
• InChI: InChI=1S/C25H31NO6/c1-15(2)14-31-21-7-6-19-16(3)20(25(29)32-24(19)17(21)4)13-22(27)26-10-8-18(9-11-26)12-23(28)30-5/h6-7,18H,1,8-14H2,2-5H3
• InChIKey: RVORLCPNOBPISL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[1-(2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetyl)piperidin-4-yl]acetate
• IUPAC Traditional name: methyl 2-[1-(2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}acetyl)piperidin-4-yl]acetate

Database IDs

• PubChem SID: 164281420
• PubChem CID: 56763701

CALCULATED PROPERTIES

• Acid pKa: 14.752833
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9810085
• LogD (pH = 7.4): 2.9810085
• Log P: 2.9810085
• Molar Refractivity: 120.7449 cm^3
• Polarizability: 46.785706 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds