methyl 3-butanoyl-4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate

• ChemBase ID: 181741
• Molecular Formular: C24H33NO6
• Molecular Mass: 431.52192
• Monoisotopic Mass: 431.23078778
• SMILES: C1(=C(CC(C(C1=O)C(=O)OC)(C)C)NCCc1cc(c(cc1)OC)OC)C(=O)CCC
• Canonical SMILES: CCCC(=O)C1=C(NCCc2ccc(c(c2)OC)OC)CC(C(C1=O)C(=O)OC)(C)C
• InChI: InChI=1S/C24H33NO6/c1-7-8-17(26)20-16(14-24(2,3)21(22(20)27)23(28)31-6)25-12-11-15-9-10-18(29-4)19(13-15)30-5/h9-10,13,21,25H,7-8,11-12,14H2,1-6H3
• InChIKey: KSGCMLZHFUWZOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-butanoyl-4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
• IUPAC Traditional name: methyl 3-butanoyl-4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate

Database IDs

• PubChem SID: 164237651
• PubChem CID: 2834756

CALCULATED PROPERTIES

• Acid pKa: 9.376741
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.9153264
• LogD (pH = 7.4): 3.9108787
• Log P: 3.682067
• Molar Refractivity: 119.0509 cm^3
• Polarizability: 45.850403 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds