3-(6,6-dimethyl-2-oxo-5,6-dihydro-2H-pyran-3-yl)-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 305205
• Molecular Formular: C15H14O4
• Molecular Mass: 258.26926
• Monoisotopic Mass: 258.08920893
• SMILES: c1ccc2c(c1)C(OC2=O)C1=CCC(OC1=O)(C)C
• Canonical SMILES: O=C1OC(C)(C)CC=C1C1OC(=O)c2c1cccc2
• InChI: InChI=1S/C15H14O4/c1-15(2)8-7-11(14(17)19-15)12-9-5-3-4-6-10(9)13(16)18-12/h3-7,12H,8H2,1-2H3
• InChIKey: GFYSRANGENPXDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6,6-dimethyl-2-oxo-5,6-dihydro-2H-pyran-3-yl)-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 3-(6,6-dimethyl-2-oxo-5H-pyran-3-yl)-3H-2-benzofuran-1-one
• Synonyms: Catalpalactone

Database IDs

• CAS Number: 1585-68-8

CALCULATED PROPERTIES

• Acid pKa: 13.869107
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7435021
• LogD (pH = 7.4): 2.743502
• Log P: 2.7435021
• Molar Refractivity: 69.238 cm^3
• Polarizability: 26.712868 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Optical Rotation: 0