6,12-diethyl 5,11-dimethyl-4,10-dioxatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,11-pentaene-6,12-dicarboxylate

• ChemBase ID: 254950
• Molecular Formular: C18H18O6
• Molecular Mass: 330.33192
• Monoisotopic Mass: 330.1103383
• SMILES: c1(c2c(oc1C)cc1c(c(oc1c2)C)C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)oc2c1cc1oc(c(c1c2)C(=O)OCC)C
• InChI: InChI=1S/C18H18O6/c1-5-21-17(19)15-9(3)23-13-8-12-14(7-11(13)15)24-10(4)16(12)18(20)22-6-2/h7-8H,5-6H2,1-4H3
• InChIKey: CFKGXXNWAGBBFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,12-diethyl 5,11-dimethyl-4,10-dioxatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),5,8,11-pentaene-6,12-dicarboxylate
• IUPAC Traditional name: 6,12-diethyl 5,11-dimethyl-4,10-dioxatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),5,8,11-pentaene-6,12-dicarboxylate
• Synonyms: diethyl 2,6-dimethylfuro[2,3-f][1]benzofuran-3,7-dicarboxylate

Database IDs

• MDL Number: MFCD00387948
• PubChem SID: 164310860
• PubChem CID: 236769

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.411185
• LogD (pH = 7.4): 3.411185
• Log P: 3.411185
• Molar Refractivity: 87.5874 cm^3
• Polarizability: 35.159176 Å^3
• Polar Surface Area: 78.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 5.256

Product Information

• Purity: 95%