methyl 2-[(2S)-5-acetyl-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate

• ChemBase ID: 305554
• Molecular Formular: C14H14O4
• Molecular Mass: 246.25856
• Monoisotopic Mass: 246.08920893
• SMILES: c1(ccc2c(c1)C[C@H](O2)C(=C)C(=O)OC)C(=O)C
• Canonical SMILES: COC(=O)C(=C)[C@@H]1Cc2c(O1)ccc(c2)C(=O)C
• InChI: InChI=1S/C14H14O4/c1-8(14(16)17-3)13-7-11-6-10(9(2)15)4-5-12(11)18-13/h4-6,13H,1,7H2,2-3H3/t13-/m0/s1
• InChIKey: VRFFYSMCJGZOPF-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(2S)-5-acetyl-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate
• IUPAC Traditional name: methyl 2-[(2S)-5-acetyl-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate
• Synonyms: Methyl 2-(5-acetyl-2,3- dihydrobenzofuran-2-yl)propenoate

Database IDs

• CAS Number: 617722-55-1

CALCULATED PROPERTIES

• Acid pKa: 16.273623
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0184088
• LogD (pH = 7.4): 2.0184088
• Log P: 2.0184088
• Molar Refractivity: 65.8348 cm^3
• Polarizability: 25.518206 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder