methyl 2-[(2S)-6-acetyl-5-hydroxy-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate

• ChemBase ID: 305557
• Molecular Formular: C14H14O5
• Molecular Mass: 262.25796
• Monoisotopic Mass: 262.08412355
• SMILES: c1(c(cc2c(c1)C[C@H](O2)C(=C)C(=O)OC)C(=O)C)O
• Canonical SMILES: COC(=O)C(=C)[C@H]1Oc2c(C1)cc(c(c2)C(=O)C)O
• InChI: InChI=1S/C14H14O5/c1-7(14(17)18-3)12-5-9-4-11(16)10(8(2)15)6-13(9)19-12/h4,6,12,16H,1,5H2,2-3H3/t12-/m0/s1
• InChIKey: DEHDOIFRZZNNNY-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(2S)-6-acetyl-5-hydroxy-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate
• IUPAC Traditional name: methyl 2-[(2S)-6-acetyl-5-hydroxy-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate
• Synonyms: Methyl 2-(6-acetyl-5-hydroxy-2,3- dihydrobenzofuran-2-yl)propenoate

Database IDs

• CAS Number: 617722-56-2

CALCULATED PROPERTIES

• Acid pKa: 9.56075
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.364806
• LogD (pH = 7.4): 2.3618746
• Log P: 2.3648434
• Molar Refractivity: 67.8157 cm^3
• Polarizability: 26.158064 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder