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

• ChemBase ID: 186698
• Molecular Formular: C16H14O3S
• Molecular Mass: 286.34556
• Monoisotopic Mass: 286.06636531
• SMILES: c12c(c(oc1C)C)c(=O)cc(cc2OC)c1sccc1
• Canonical SMILES: COc1cc(cc(=O)c2c1c(C)oc2C)c1cccs1
• InChI: InChI=1S/C16H14O3S/c1-9-15-12(17)7-11(14-5-4-6-20-14)8-13(18-3)16(15)10(2)19-9/h4-8H,1-3H3
• InChIKey: QDMVZWDWJDRLQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242608
• PubChem CID: 646649

CALCULATED PROPERTIES

• Acid pKa: 14.160677
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7717237
• LogD (pH = 7.4): 2.7717237
• Log P: 2.7717237
• Molar Refractivity: 81.8608 cm^3
• Polarizability: 29.707617 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds