4-(3,4-dimethoxyphenyl)-4-(acetamidomethyl)cyclohexyl acetate

• ChemBase ID: 182293
• Molecular Formular: C19H27NO5
• Molecular Mass: 349.42138
• Monoisotopic Mass: 349.18892297
• SMILES: [C@]1(c2cc(c(cc2)OC)OC)(CNC(=O)C)CCC(OC(=O)C)CC1
• Canonical SMILES: COc1cc(ccc1OC)[C@@]1(CCC(CC1)OC(=O)C)CNC(=O)C
• InChI: InChI=1S/C19H27NO5/c1-13(21)20-12-19(9-7-16(8-10-19)25-14(2)22)15-5-6-17(23-3)18(11-15)24-4/h5-6,11,16H,7-10,12H2,1-4H3,(H,20,21)/t16?,19-
• InChIKey: JTOFCDVHLIDRKW-GOENTQTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dimethoxyphenyl)-4-(acetamidomethyl)cyclohexyl acetate
• IUPAC Traditional name: 4-(3,4-dimethoxyphenyl)-4-(acetamidomethyl)cyclohexyl acetate

Database IDs

• PubChem SID: 164238203
• PubChem CID: 825058

CALCULATED PROPERTIES

• Acid pKa: 15.531872
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5585396
• LogD (pH = 7.4): 1.5585402
• Log P: 1.5585402
• Molar Refractivity: 93.3481 cm^3
• Polarizability: 36.888084 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds