1,8,9,10-tetrachloro-11,11-dimethoxytricyclo[6.2.1.0^{2,7}]undeca-4,9-diene-3,6-dione

• ChemBase ID: 79883
• Molecular Formular: C13H10Cl4O4
• Molecular Mass: 372.0281
• Monoisotopic Mass: 369.93331952
• SMILES: ClC12C(C(C3C1C(=O)C=CC3=O)(Cl)C(=C2Cl)Cl)(OC)OC
• Canonical SMILES: COC1(OC)C2(Cl)C(=C(C1(Cl)C1C2C(=O)C=CC1=O)Cl)Cl
• InChI: InChI=1S/C13H10Cl4O4/c1-20-13(21-2)11(16)7-5(18)3-4-6(19)8(7)12(13,17)10(15)9(11)14/h3-4,7-8H,1-2H3
• InChIKey: DCGCFQBJRLWZID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,8,9,10-tetrachloro-11,11-dimethoxytricyclo[6.2.1.0^{2,7}]undeca-4,9-diene-3,6-dione
• IUPAC Traditional name: 1,8,9,10-tetrachloro-11,11-dimethoxytricyclo[6.2.1.0^{2,7}]undeca-4,9-diene-3,6-dione
• Synonyms: 1,8,9,10-tetrachloro-11,11-dimethoxytricyclo[6.2.1.0~2,7~]undeca-4,9-diene-3,6-dione

Database IDs

• MDL Number: MFCD00180991
• PubChem SID: 162044646
• PubChem CID: 286110

CALCULATED PROPERTIES

• Acid pKa: 9.924608
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9911406
• LogD (pH = 7.4): 2.9898713
• Log P: 2.9911568
• Molar Refractivity: 80.624 cm^3
• Polarizability: 31.250376 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true