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

• ChemBase ID: 187496
• Molecular Formular: C19H18O4
• Molecular Mass: 310.34382
• Monoisotopic Mass: 310.12050906
• SMILES: c12c(c(oc1C)C)c(=O)cc(cc2OC)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)c2c(c(c1)OC)c(oc2C)C
• InChI: InChI=1S/C19H18O4/c1-11-18-16(20)9-14(13-5-7-15(21-3)8-6-13)10-17(22-4)19(18)12(2)23-11/h5-10H,1-4H3
• InChIKey: HMWAHDQOJIGTMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243406
• PubChem CID: 715472

CALCULATED PROPERTIES

• Acid pKa: 15.579189
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7011712
• LogD (pH = 7.4): 2.7011712
• Log P: 2.7011712
• Molar Refractivity: 91.4341 cm^3
• Polarizability: 33.556793 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds