4-(2-methoxyphenyl)-8,13,14-trimethyl-3,11-dioxatricyclo[8.4.0.02,7]tetradeca-1,7,9,13-tetraene-6,12-dione

• ChemBase ID: 221235
• Molecular Formular: C22H20O5
• Molecular Mass: 364.3912
• Monoisotopic Mass: 364.13107374
• SMILES: c12c3c(C(=O)CC(O3)c3c(OC)cccc3)c(cc2oc(=O)c(c1C)C)C
• Canonical SMILES: COc1ccccc1C1CC(=O)c2c(O1)c1c(cc2C)oc(=O)c(c1C)C
• InChI: InChI=1S/C22H20O5/c1-11-9-18-20(12(2)13(3)22(24)27-18)21-19(11)15(23)10-17(26-21)14-7-5-6-8-16(14)25-4/h5-9,17H,10H2,1-4H3
• InChIKey: BSWHRZPRNRAKKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyphenyl)-8,13,14-trimethyl-3,11-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1,7,9,13-tetraene-6,12-dione
• IUPAC Traditional name: 4-(2-methoxyphenyl)-8,13,14-trimethyl-3,11-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1,7,9,13-tetraene-6,12-dione

Database IDs

• PubChem SID: 164277145
• PubChem CID: 42648758

CALCULATED PROPERTIES

• Acid pKa: 14.124244
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.956613
• LogD (pH = 7.4): 3.956613
• Log P: 3.956613
• Molar Refractivity: 100.9812 cm^3
• Polarizability: 38.7816 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds