11-oxatricyclo[4.4.1.0^{1,6}]undeca-3,8-diene

• ChemBase ID: 80383
• Molecular Formular: C10H12O
• Molecular Mass: 148.20168
• Monoisotopic Mass: 148.088815
• SMILES: O1C23C1(CC=CC2)CC=CC3
• Canonical SMILES: C1=CCC23C(C1)(CC=CC3)O2
• InChI: InChI=1S/C10H12O/c1-2-6-10-8-4-3-7-9(10,5-1)11-10/h1-4H,5-8H2
• InChIKey: WYRIWLHHEZDTHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-oxatricyclo[4.4.1.0^{1,6}]undeca-3,8-diene
• IUPAC Traditional name: 11-oxatricyclo[4.4.1.0^{1,6}]undeca-3,8-diene
• Synonyms: 11-Octatricyclo[4,4,1,0(1,6)]undeca-3,8-diene

Database IDs

• MDL Number: MFCD00177937
• PubChem SID: 162067503
• PubChem CID: 548774

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7861223
• LogD (pH = 7.4): 1.7861223
• Log P: 1.7861223
• Molar Refractivity: 45.8823 cm^3
• Polarizability: 17.175457 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true