8-ethoxy-6-(3-iodo-4,5-dimethoxyphenyl)-1,3-dimethyl-4H-cyclohepta[c]furan-4-one

• ChemBase ID: 199773
• Molecular Formular: C21H21IO5
• Molecular Mass: 480.29291
• Monoisotopic Mass: 480.04337177
• SMILES: c12c(c(oc1C)C)c(=O)cc(cc2OCC)c1cc(c(c(c1)OC)OC)I
• Canonical SMILES: CCOc1cc(cc(=O)c2c1c(C)oc2C)c1cc(I)c(c(c1)OC)OC
• InChI: InChI=1S/C21H21IO5/c1-6-26-17-9-14(8-16(23)19-11(2)27-12(3)20(17)19)13-7-15(22)21(25-5)18(10-13)24-4/h7-10H,6H2,1-5H3
• InChIKey: XVJWWXHDNAZVII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-ethoxy-6-(3-iodo-4,5-dimethoxyphenyl)-1,3-dimethyl-4H-cyclohepta[c]furan-4-one
• IUPAC Traditional name: 8-ethoxy-6-(3-iodo-4,5-dimethoxyphenyl)-1,3-dimethylcyclohepta[c]furan-4-one

Database IDs

• PubChem SID: 164255683
• PubChem CID: 1756160

CALCULATED PROPERTIES

• Acid pKa: 15.333128
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8292522
• LogD (pH = 7.4): 3.8292522
• Log P: 3.8292522
• Molar Refractivity: 116.0084 cm^3
• Polarizability: 43.052273 Å^3
• Polar Surface Area: 57.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds