6-[4-(dimethylamino)phenyl]-8-methoxy-1,3-dimethyl-4H-cyclohepta[c]furan-4-one

• ChemBase ID: 201094
• Molecular Formular: C20H21NO3
• Molecular Mass: 323.38564
• Monoisotopic Mass: 323.15214354
• SMILES: c12c(c(oc1C)C)c(=O)cc(cc2OC)c1ccc(N(C)C)cc1
• Canonical SMILES: COc1cc(cc(=O)c2c1c(C)oc2C)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C20H21NO3/c1-12-19-17(22)10-15(11-18(23-5)20(19)13(2)24-12)14-6-8-16(9-7-14)21(3)4/h6-11H,1-5H3
• InChIKey: IHLUILYPGWTBNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(dimethylamino)phenyl]-8-methoxy-1,3-dimethyl-4H-cyclohepta[c]furan-4-one
• IUPAC Traditional name: 6-[4-(dimethylamino)phenyl]-8-methoxy-1,3-dimethylcyclohepta[c]furan-4-one

Database IDs

• PubChem SID: 164257004
• PubChem CID: 908722

CALCULATED PROPERTIES

• Acid pKa: 15.866328
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.924703
• LogD (pH = 7.4): 2.9663289
• Log P: 2.9668863
• Molar Refractivity: 99.3995 cm^3
• Polarizability: 35.86153 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds