8-ethoxy-1,3-dimethyl-6-(thiophen-2-yl)-4H-cyclohepta[c]furan-4-one

• ChemBase ID: 186760
• Molecular Formular: C17H16O3S
• Molecular Mass: 300.37214
• Monoisotopic Mass: 300.08201537
• SMILES: c12c(c(oc1C)C)c(=O)cc(cc2OCC)c1sccc1
• Canonical SMILES: CCOc1cc(cc(=O)c2c1c(C)oc2C)c1cccs1
• InChI: InChI=1S/C17H16O3S/c1-4-19-14-9-12(15-6-5-7-21-15)8-13(18)16-10(2)20-11(3)17(14)16/h5-9H,4H2,1-3H3
• InChIKey: RKPKJLPOCHGTMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-ethoxy-1,3-dimethyl-6-(thiophen-2-yl)-4H-cyclohepta[c]furan-4-one
• IUPAC Traditional name: 8-ethoxy-1,3-dimethyl-6-(thiophen-2-yl)cyclohepta[c]furan-4-one

Database IDs

• PubChem SID: 164242670
• PubChem CID: 787585

CALCULATED PROPERTIES

• Acid pKa: 14.157733
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1285317
• LogD (pH = 7.4): 3.1285317
• Log P: 3.1285317
• Molar Refractivity: 86.6094 cm^3
• Polarizability: 31.545084 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds