1,8,9,10,11,11-hexachlorotricyclo[6.2.1.0^{2,7}]undeca-2(7),3,5,9-tetraene-3,6-diol

• ChemBase ID: 85260
• Molecular Formular: C11H4Cl6O2
• Molecular Mass: 380.86626
• Monoisotopic Mass: 377.83424545
• SMILES: ClC12C(C(c3c1c(ccc3O)O)(Cl)C(=C2Cl)Cl)(Cl)Cl
• Canonical SMILES: Oc1ccc(c2c1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl)O
• InChI: InChI=1S/C11H4Cl6O2/c12-7-8(13)10(15)6-4(19)2-1-3(18)5(6)9(7,14)11(10,16)17/h1-2,18-19H
• InChIKey: HGWPFZAIXJHLBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,8,9,10,11,11-hexachlorotricyclo[6.2.1.0^{2,7}]undeca-2(7),3,5,9-tetraene-3,6-diol
• IUPAC Traditional name: 1,8,9,10,11,11-hexachlorotricyclo[6.2.1.0^{2,7}]undeca-2(7),3,5,9-tetraene-3,6-diol
• Synonyms: 1,8,9,10,11,11-hexachlorotricyclo[6.2.1.0~2,7~]undeca-2(7),3,5,9-tetraene-3,6-diol

Database IDs

• MDL Number: MFCD06796377
• PubChem SID: 162072376
• PubChem CID: 228946

CALCULATED PROPERTIES

• Acid pKa: 9.069673
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.7327437
• LogD (pH = 7.4): 4.723718
• Log P: 4.73286
• Molar Refractivity: 79.1912 cm^3
• Polarizability: 30.488602 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true