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

• ChemBase ID: 200006
• Molecular Formular: C20H19IO5
• Molecular Mass: 466.26633
• Monoisotopic Mass: 466.02772171
• SMILES: c12c(c(oc1C)C)c(=O)cc(cc2OC)c1cc(c(c(c1)OC)OC)I
• Canonical SMILES: COc1cc(cc(c1OC)I)c1cc(=O)c2c(c(c1)OC)c(oc2C)C
• InChI: InChI=1S/C20H19IO5/c1-10-18-15(22)7-13(8-16(23-3)19(18)11(2)26-10)12-6-14(21)20(25-5)17(9-12)24-4/h6-9H,1-5H3
• InChIKey: DMBKMISURJELEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255916
• PubChem CID: 1804691

CALCULATED PROPERTIES

• Acid pKa: 15.336074
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4724443
• LogD (pH = 7.4): 3.4724443
• Log P: 3.4724443
• Molar Refractivity: 111.2598 cm^3
• Polarizability: 41.2321 Å^3
• Polar Surface Area: 57.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds