(14Z)-14-(hydroxyimino)-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.02,7]tetradeca-1,5,7,9-tetraene-4,13-dione

• ChemBase ID: 185305
• Molecular Formular: C14H11NO5
• Molecular Mass: 273.24084
• Monoisotopic Mass: 273.06372246
• SMILES: c12/C(=N/O)/C(=O)C(Oc2ccc2c1oc(=O)cc2)(C)C
• Canonical SMILES: O/N=C\1/c2c(ccc3c2oc(=O)cc3)OC(C1=O)(C)C
• InChI: InChI=1S/C14H11NO5/c1-14(2)13(17)11(15-18)10-8(20-14)5-3-7-4-6-9(16)19-12(7)10/h3-6,18H,1-2H3/b15-11-
• InChIKey: DSUNMPUXAFGTNW-PTNGSMBKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (14Z)-14-(hydroxyimino)-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1,5,7,9-tetraene-4,13-dione
• IUPAC Traditional name: (14Z)-14-(hydroxyimino)-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1,5,7,9-tetraene-4,13-dione

Database IDs

• PubChem SID: 164241215
• PubChem CID: 6407889

CALCULATED PROPERTIES

• Acid pKa: 4.1638055
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.86700994
• LogD (pH = 7.4): -0.13557464
• Log P: 2.1848946
• Molar Refractivity: 70.2304 cm^3
• Polarizability: 26.404242 Å^3
• Polar Surface Area: 85.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds