(5S)-3-methoxy-2-methyl-5-octyl-1,4,5,6,7,8-hexahydroquinoline-4,8-dione

• ChemBase ID: 305162
• Molecular Formular: C19H29NO3
• Molecular Mass: 319.43846
• Monoisotopic Mass: 319.21474379
• SMILES: C1CC(=O)c2c([C@H]1CCCCCCCC)c(=O)c(c([nH]2)C)OC
• Canonical SMILES: CCCCCCCC[C@H]1CCC(=O)c2c1c(=O)c(c([nH]2)C)OC
• InChI: InChI=1S/C19H29NO3/c1-4-5-6-7-8-9-10-14-11-12-15(21)17-16(14)18(22)19(23-3)13(2)20-17/h14H,4-12H2,1-3H3,(H,20,22)/t14-/m0/s1
• InChIKey: SJWGGIJOUKBIPF-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-3-methoxy-2-methyl-5-octyl-1,4,5,6,7,8-hexahydroquinoline-4,8-dione
• IUPAC Traditional name: (5S)-3-methoxy-2-methyl-5-octyl-1,5,6,7-tetrahydroquinoline-4,8-dione
• Synonyms: Antidesmone

Database IDs

• CAS Number: 222629-77-8

CALCULATED PROPERTIES

• Acid pKa: 18.665297
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3304396
• LogD (pH = 7.4): 4.3304396
• Log P: 4.3304396
• Molar Refractivity: 94.9479 cm^3
• Polarizability: 35.755306 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil

Product Information

• Purity: 95.0