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

• ChemBase ID: 185718
• Molecular Formular: C19H18O5
• Molecular Mass: 326.34322
• Monoisotopic Mass: 326.11542368
• SMILES: c12c(c(oc2C)C)c(=O)cc(cc1O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1cc(=O)c2c(c(c1)O)c(oc2C)C
• InChI: InChI=1S/C19H18O5/c1-10-18-14(20)7-13(8-15(21)19(18)11(2)24-10)12-5-6-16(22-3)17(9-12)23-4/h5-9,20H,1-4H3
• InChIKey: KFVLFOPPLVSOCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241628
• PubChem CID: 804399

CALCULATED PROPERTIES

• Acid pKa: 7.736001
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4281614
• LogD (pH = 7.4): 2.2662249
• Log P: 2.4306724
• Molar Refractivity: 93.1461 cm^3
• Polarizability: 34.174583 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