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

• ChemBase ID: 187105
• Molecular Formular: C20H20O6
• Molecular Mass: 356.3692
• Monoisotopic Mass: 356.12598836
• SMILES: c12c(c(oc2C)C)c(=O)cc(cc1O)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1cc(=O)c2c(c(c1)O)c(oc2C)C
• InChI: InChI=1S/C20H20O6/c1-10-18-14(21)6-12(7-15(22)19(18)11(2)26-10)13-8-16(23-3)20(25-5)17(9-13)24-4/h6-9,21H,1-5H3
• InChIKey: JCHNOJGFDLLXAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243015
• PubChem CID: 1757290

CALCULATED PROPERTIES

• Acid pKa: 7.668237
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2700675
• LogD (pH = 7.4): 2.0860484
• Log P: 2.2730012
• Molar Refractivity: 99.6093 cm^3
• Polarizability: 36.71125 Å^3
• Polar Surface Area: 78.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds