(2S,7S)-1,8,9,10-tetrachloro-11,11-dimethoxy-4-methyltricyclo[6.2.1.0^{2,7}]undeca-4,9-diene-3,6-dione

• ChemBase ID: 85163
• Molecular Formular: C14H12Cl4O4
• Molecular Mass: 386.05468
• Monoisotopic Mass: 383.94896958
• SMILES: ClC12C(C([C@H]3[C@H]1C(=O)C=C(C3=O)C)(Cl)C(=C2Cl)Cl)(OC)OC
• Canonical SMILES: COC1(OC)C2(Cl)[C@H]3[C@H](C1(Cl)C(=C2Cl)Cl)C(=O)C=C(C3=O)C
• InChI: InChI=1S/C14H12Cl4O4/c1-5-4-6(19)7-8(9(5)20)13(18)11(16)10(15)12(7,17)14(13,21-2)22-3/h4,7-8H,1-3H3/t7-,8+,12?,13?/m1/s1
• InChIKey: WCXLDIKGIMLPAB-JFGCWXGISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00832008
• PubChem SID: 162072279
• PubChem CID: 71299508

CALCULATED PROPERTIES

• Acid pKa: 9.784581
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.386685
• LogD (pH = 7.4): 3.3849337
• Log P: 3.3867073
• Molar Refractivity: 84.9811 cm^3
• Polarizability: 33.05676 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true