3-(3,3-dimethyloxirane-2-carbonyl)-1-benzofuran-5-ol

• ChemBase ID: 85000
• Molecular Formular: C13H12O4
• Molecular Mass: 232.23198
• Monoisotopic Mass: 232.07355886
• SMILES: O1C(C1(C)C)C(=O)c1coc2ccc(cc12)O
• Canonical SMILES: O=C(c1coc2c1cc(O)cc2)C1OC1(C)C
• InChI: InChI=1S/C13H12O4/c1-13(2)12(17-13)11(15)9-6-16-10-4-3-7(14)5-8(9)10/h3-6,12,14H,1-2H3
• InChIKey: DQRBAQAWVBMNKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,3-dimethyloxirane-2-carbonyl)-1-benzofuran-5-ol
• IUPAC Traditional name: 3-(3,3-dimethyloxirane-2-carbonyl)-1-benzofuran-5-ol
• Synonyms: (3,3-dimethyloxiran-2-yl)(5-hydroxybenzo[b]furan-3-yl)methanone

Database IDs

• MDL Number: MFCD00220515
• PubChem SID: 162072116
• PubChem CID: 2795054

CALCULATED PROPERTIES

• Acid pKa: 9.001406
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9497769
• LogD (pH = 7.4): 1.9392422
• Log P: 1.9499129
• Molar Refractivity: 60.5695 cm^3
• Polarizability: 24.538912 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true