(4R,6S)-1,9,10,11-tetrachloro-12,12-dimethoxy-4-methyl-5-oxatetracyclo[7.2.1.0^{2,8}.0^{4,6}]dodec-10-ene-3,7-dione

• ChemBase ID: 82141
• Molecular Formular: C14H12Cl4O5
• Molecular Mass: 402.05408
• Monoisotopic Mass: 399.9438842
• SMILES: O1[C@H]2[C@]1(C)C(=O)C1C(C3(C(C1(Cl)C(=C3Cl)Cl)(OC)OC)Cl)C2=O
• Canonical SMILES: COC1(OC)C2(Cl)C3C(C1(Cl)C(=C2Cl)Cl)C(=O)[C@@H]1[C@@](C3=O)(C)O1
• InChI: InChI=1S/C14H12Cl4O5/c1-11-9(20)5-4(6(19)10(11)23-11)12(17)7(15)8(16)13(5,18)14(12,21-2)22-3/h4-5,10H,1-3H3/t4?,5?,10-,11+,12?,13?/m1/s1
• InChIKey: TZDGPAORZKZPBB-JWSVMWLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,6S)-1,9,10,11-tetrachloro-12,12-dimethoxy-4-methyl-5-oxatetracyclo[7.2.1.0^{2,8}.0^{4,6}]dodec-10-ene-3,7-dione
• IUPAC Traditional name: (4R,6S)-1,9,10,11-tetrachloro-12,12-dimethoxy-4-methyl-5-oxatetracyclo[7.2.1.0^{2,8}.0^{4,6}]dodec-10-ene-3,7-dione
• Synonyms: 1,9,10,11-tetrachloro-12,12-dimethoxy-4-methyl-5-oxatetracyclo[7.2.1.0~2,8~.0~4,6~]dodec-10-ene-3,7-dione

Database IDs

• MDL Number: MFCD06796358
• PubChem SID: 162069260
• PubChem CID: 2778149

CALCULATED PROPERTIES

• Acid pKa: 7.4431195
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7928574
• LogD (pH = 7.4): 2.5208538
• Log P: 2.7977407
• Molar Refractivity: 83.4336 cm^3
• Polarizability: 33.3939 Å^3
• Polar Surface Area: 65.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true