1-{5-hydroxynaphtho[1,2-b]furan-3-yl}ethan-1-one

• ChemBase ID: 310617
• Molecular Formular: C14H10O3
• Molecular Mass: 226.2274
• Monoisotopic Mass: 226.06299418
• SMILES: c12c(coc1c1c(c(c2)O)cccc1)C(=O)C
• Canonical SMILES: CC(=O)c1coc2c1cc(O)c1c2cccc1
• InChI: InChI=1S/C14H10O3/c1-8(15)12-7-17-14-10-5-3-2-4-9(10)13(16)6-11(12)14/h2-7,16H,1H3
• InChIKey: WYMLGCDOZHERKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-hydroxynaphtho[1,2-b]furan-3-yl}ethan-1-one
• IUPAC Traditional name: 1-{5-hydroxynaphtho[1,2-b]furan-3-yl}ethanone
• Synonyms: 1-(5-hydroxynaphtho[1,2-b]furan-3-yl)ethanone

Database IDs

• CAS Number: 352553-09-4
• MDL Number: MFCD00552067

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.375532
• LogD (pH = 7.4): 2.3455462
• Log P: 2.3759282
• Molar Refractivity: 63.733 cm^3
• Polarizability: 26.608093 Å^3
• Polar Surface Area: 50.44 Å^2