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

• ChemBase ID: 199667
• Molecular Formular: C19H17IO5
• Molecular Mass: 452.23975
• Monoisotopic Mass: 452.01207164
• SMILES: c12c(c(oc1C)C)c(=O)cc(cc2OC)c1cc(c(c(c1)OC)O)I
• Canonical SMILES: COc1cc(cc(c1O)I)c1cc(=O)c2c(c(c1)OC)c(oc2C)C
• InChI: InChI=1S/C19H17IO5/c1-9-17-14(21)6-12(7-15(23-3)18(17)10(2)25-9)11-5-13(20)19(22)16(8-11)24-4/h5-8,22H,1-4H3
• InChIKey: NXAGFAKZJJQHKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255577
• PubChem CID: 1285707

CALCULATED PROPERTIES

• Acid pKa: 8.327148
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3259091
• LogD (pH = 7.4): 3.2783961
• Log P: 3.3265502
• Molar Refractivity: 106.7775 cm^3
• Polarizability: 39.34745 Å^3
• Polar Surface Area: 68.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds