4-(trichloromethyl)-5-oxahexacyclo[5.4.1.0^{2,6}.0^{3,10}.0^{4,8}.0^{9,12}]dodecane

• ChemBase ID: 79881
• Molecular Formular: C12H11Cl3O
• Molecular Mass: 277.57414
• Monoisotopic Mass: 275.98754801
• SMILES: O1C2C3C4C1(C1C2C2C3C4C1C2)C(Cl)(Cl)Cl
• Canonical SMILES: ClC(C12OC3C4C1C1C5C2C3C5C4C1)(Cl)Cl
• InChI: InChI=1S/C12H11Cl3O/c13-12(14,15)11-8-3-1-2-4-5(3)9(11)7(4)10(16-11)6(2)8/h2-10H,1H2
• InChIKey: XGTQIGLEBIUXBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trichloromethyl)-5-oxahexacyclo[5.4.1.0^{2,6}.0^{3,10}.0^{4,8}.0^{9,12}]dodecane
• IUPAC Traditional name: 4-(trichloromethyl)-5-oxahexacyclo[5.4.1.0^{2,6}.0^{3,10}.0^{4,8}.0^{9,12}]dodecane
• Synonyms: 4-(trichloromethyl)-5-oxahexacyclo[5.4.1.0~2,6~.0~3,10~.0~4,8~.0~9,12~]dodecane

Database IDs

• MDL Number: MFCD06796345
• PubChem SID: 162044644
• PubChem CID: 2775567

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9739614
• LogD (pH = 7.4): 1.9739614
• Log P: 1.9739614
• Molar Refractivity: 62.348 cm^3
• Polarizability: 24.82328 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true