2,3,5,6-tetrachloro-4,4-dimethoxypentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione

• ChemBase ID: 84957
• Molecular Formular: C13H10Cl4O4
• Molecular Mass: 372.0281
• Monoisotopic Mass: 369.93331952
• SMILES: ClC12C(C3(C4(C1(C1C4C(=O)C3C2C1=O)Cl)Cl)Cl)(OC)OC
• Canonical SMILES: COC1(OC)C2(Cl)C3C4C1(Cl)C1(C2(Cl)C(C3=O)C1C4=O)Cl
• InChI: InChI=1S/C13H10Cl4O4/c1-20-13(21-2)11(16)5-6-8(19)4-3(7(5)18)9(11,14)10(4,15)12(6,13)17/h3-6H,1-2H3
• InChIKey: IXQXXDRHGCNCJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5,6-tetrachloro-4,4-dimethoxypentacyclo[5.4.0.0^2,^6.0^3,^1^0.0^5,^9]undecane-8,11-dione; 2,3,5,6-tetrachloro-4,4-dimethoxypentacyclo[5.4.0.0^{2,6}.0^{3,10}.0^{5,9}]undecane-8,11-dione
• IUPAC Traditional name: 2,3,5,6-tetrachloro-4,4-dimethoxypentacyclo[5.4.0.0^2,^6.0^3,^1^0.0^5,^9]undecane-8,11-dione; 2,3,5,6-tetrachloro-4,4-dimethoxypentacyclo[5.4.0.0^{2,6}.0^{3,10}.0^{5,9}]undecane-8,11-dione
• Synonyms: 2,3,5,6-tetrachloro-4,4-dimethoxypentacyclo[5.4.0.0^{2,6}.0^{3,10}.0^{5,9}]undecane-8,11-dione; 2,3,5,6-tetrachloro-4,4-dimethoxypentacyclo[5.4.0.0~2,6~.0~3,10~.0~5,9~]undecane-8,11-dione

Database IDs

• MDL Number: MFCD06796368; MFCD00220291
• PubChem SID: 162072073
• PubChem CID: 422412

CALCULATED PROPERTIES

• Acid pKa: 8.933832
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4903233
• LogD (pH = 7.4): 2.478061
• Log P: 2.4904819
• Molar Refractivity: 73.785 cm^3
• Polarizability: 30.3579 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 0.074

Product Information

• Purity: 95%