4-(2H-1,3-benzodioxol-5-yl)-7,7-dimethyl-1,2,3,4,5,6,7,8-octahydroquinoline-2,5-dione

• ChemBase ID: 181574
• Molecular Formular: C18H19NO4
• Molecular Mass: 313.34776
• Monoisotopic Mass: 313.13140809
• SMILES: C12=C(NC(=O)CC1c1cc3c(OCO3)cc1)CC(CC2=O)(C)C
• Canonical SMILES: O=C1NC2=C(C(C1)c1ccc3c(c1)OCO3)C(=O)CC(C2)(C)C
• InChI: InChI=1S/C18H19NO4/c1-18(2)7-12-17(13(20)8-18)11(6-16(21)19-12)10-3-4-14-15(5-10)23-9-22-14/h3-5,11H,6-9H2,1-2H3,(H,19,21)
• InChIKey: FVHSYISIKIICPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-5-yl)-7,7-dimethyl-1,2,3,4,5,6,7,8-octahydroquinoline-2,5-dione
• IUPAC Traditional name: 4-(2H-1,3-benzodioxol-5-yl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione

Database IDs

• PubChem SID: 164237484
• PubChem CID: 3833667

CALCULATED PROPERTIES

• Acid pKa: 12.922834
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6598436
• LogD (pH = 7.4): 1.6598425
• Log P: 1.6598436
• Molar Refractivity: 84.5033 cm^3
• Polarizability: 32.647186 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds