2-(2H-1,3-benzodioxol-5-yl)-8-methoxy-1,3-dimethyl-2H,4H-cyclohepta[c]pyrrol-4-one

• ChemBase ID: 193341
• Molecular Formular: C19H17NO4
• Molecular Mass: 323.34258
• Monoisotopic Mass: 323.11575803
• SMILES: c12c(c(n(c1C)c1cc3c(OCO3)cc1)C)c(=O)cccc2OC
• Canonical SMILES: COc1cccc(=O)c2c1c(C)n(c2C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H17NO4/c1-11-18-14(21)5-4-6-16(22-3)19(18)12(2)20(11)13-7-8-15-17(9-13)24-10-23-15/h4-9H,10H2,1-3H3
• InChIKey: GGXKNUNKTQKFHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-8-methoxy-1,3-dimethyl-2H,4H-cyclohepta[c]pyrrol-4-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-8-methoxy-1,3-dimethylcyclohepta[c]pyrrol-4-one

Database IDs

• PubChem SID: 164249251
• PubChem CID: 906517

CALCULATED PROPERTIES

• Acid pKa: 16.10112
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2978
• LogD (pH = 7.4): 1.2978
• Log P: 1.2978
• Molar Refractivity: 103.5998 cm^3
• Polarizability: 34.947765 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds