2-(2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)acetyl 2-(2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)acetate

• ChemBase ID: 190240
• Molecular Formular: C26H30O7
• Molecular Mass: 454.5122
• Monoisotopic Mass: 454.1991533
• SMILES: c12c(c(oc1CC(CC2=O)(C)C)C)CC(=O)OC(=O)Cc1c2c(oc1C)CC(CC2=O)(C)C
• Canonical SMILES: O=C(Cc1c(C)oc2c1C(=O)CC(C2)(C)C)OC(=O)Cc1c(C)oc2c1C(=O)CC(C2)(C)C
• InChI: InChI=1S/C26H30O7/c1-13-15(23-17(27)9-25(3,4)11-19(23)31-13)7-21(29)33-22(30)8-16-14(2)32-20-12-26(5,6)10-18(28)24(16)20/h7-12H2,1-6H3
• InChIKey: PJKMHPDXNVOIEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)acetyl 2-(2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)acetate
• IUPAC Traditional name: 2-(2,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-yl)acetyl 2-(2,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-yl)acetate

Database IDs

• PubChem SID: 164246150
• PubChem CID: 3830540

CALCULATED PROPERTIES

• Acid pKa: 16.240551
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5871847
• LogD (pH = 7.4): 3.5871847
• Log P: 3.3538513
• Molar Refractivity: 121.4998 cm^3
• Polarizability: 46.20483 Å^3
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds