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

• ChemBase ID: 187136
• Molecular Formular: C19H18O5
• Molecular Mass: 326.34322
• Monoisotopic Mass: 326.11542368
• SMILES: c12c(c(oc1C)C)c(=O)cc(cc2OC)c1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)c1cc(=O)c2c(c(c1)OC)c(oc2C)C
• InChI: InChI=1S/C19H18O5/c1-10-18-15(21)7-13(9-17(23-4)19(18)11(2)24-10)12-5-6-14(20)16(8-12)22-3/h5-9,20H,1-4H3
• InChIKey: UWNPMEZLQWIMBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243046
• PubChem CID: 649191

CALCULATED PROPERTIES

• Acid pKa: 9.380842
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3975492
• LogD (pH = 7.4): 2.393121
• Log P: 2.397606
• Molar Refractivity: 93.415 cm^3
• Polarizability: 34.175255 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