8-[(1E)-1-(hydroxyimino)ethyl]-4,9-dimethyl-2H-furo[2,3-h]chromen-2-one

• ChemBase ID: 189300
• Molecular Formular: C15H13NO4
• Molecular Mass: 271.26802
• Monoisotopic Mass: 271.0844579
• SMILES: c1(c(oc2c1c1c(c(cc(=O)o1)C)cc2)/C(=N/O)/C)C
• Canonical SMILES: O/N=C(/c1oc2c(c1C)c1oc(=O)cc(c1cc2)C)\C
• InChI: InChI=1S/C15H13NO4/c1-7-6-12(17)20-15-10(7)4-5-11-13(15)8(2)14(19-11)9(3)16-18/h4-6,18H,1-3H3/b16-9+
• InChIKey: VEUCARGUUJVDOF-CXUHLZMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(1E)-1-(hydroxyimino)ethyl]-4,9-dimethyl-2H-furo[2,3-h]chromen-2-one
• IUPAC Traditional name: 8-[(1E)-1-(hydroxyimino)ethyl]-4,9-dimethylfuro[2,3-h]chromen-2-one

Database IDs

• PubChem SID: 164245210
• PubChem CID: 5377390

CALCULATED PROPERTIES

• Acid pKa: 8.578264
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2420628
• LogD (pH = 7.4): 2.2146544
• Log P: 2.2424273
• Molar Refractivity: 73.8149 cm^3
• Polarizability: 28.778511 Å^3
• Polar Surface Area: 72.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds