4-(2-methoxyphenyl)-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1,7,9,13(17)-tetraene-6,12-dione

• ChemBase ID: 220777
• Molecular Formular: C23H20O5
• Molecular Mass: 376.4019
• Monoisotopic Mass: 376.13107374
• SMILES: c12c3c(C(=O)CC(O3)c3c(OC)cccc3)c(cc2oc(=O)c2c1CCC2)C
• Canonical SMILES: COc1ccccc1C1CC(=O)c2c(O1)c1c(cc2C)oc(=O)c2c1CCC2
• InChI: InChI=1S/C23H20O5/c1-12-10-19-21(13-7-5-8-14(13)23(25)28-19)22-20(12)16(24)11-18(27-22)15-6-3-4-9-17(15)26-2/h3-4,6,9-10,18H,5,7-8,11H2,1-2H3
• InChIKey: MFUIWWHAQASCJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyphenyl)-8-methyl-3,11-dioxatetracyclo[8.7.0.0^2,^7.0^1^3,^1^7]heptadeca-1,7,9,13(17)-tetraene-6,12-dione
• IUPAC Traditional name: 4-(2-methoxyphenyl)-8-methyl-3,11-dioxatetracyclo[8.7.0.0^2,^7.0^1^3,^1^7]heptadeca-1,7,9,13(17)-tetraene-6,12-dione

Database IDs

• PubChem SID: 164276687
• PubChem CID: 42648664

CALCULATED PROPERTIES

• Acid pKa: 14.122793
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.937456
• LogD (pH = 7.4): 3.9374557
• Log P: 3.937456
• Molar Refractivity: 103.78 cm^3
• Polarizability: 39.89579 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