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

• ChemBase ID: 85162
• Molecular Formular: C13H10Cl4O5
• Molecular Mass: 388.0275
• Monoisotopic Mass: 385.92823414
• SMILES: O1[C@H]2[C@H]1C(=O)[C@H]1[C@H]([C@]3(C([C@]1(Cl)C(=C3Cl)Cl)(OC)OC)Cl)C2=O
• Canonical SMILES: COC1(OC)[C@]2(Cl)C(=C([C@@]1(Cl)[C@H]1[C@@H]2C(=O)[C@@H]2[C@@H](C1=O)O2)Cl)Cl
• InChI: InChI=1S/C13H10Cl4O5/c1-20-13(21-2)11(16)3-4(12(13,17)10(15)9(11)14)6(19)8-7(22-8)5(3)18/h3-4,7-8H,1-2H3/t3-,4+,7-,8-,11-,12+/m1/s1
• InChIKey: FTFODMXPWPXCFN-JYWHWDKNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00832007
• PubChem SID: 162072278
• PubChem CID: 71299507

CALCULATED PROPERTIES

• Acid pKa: 7.5362353
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3610294
• LogD (pH = 7.4): 2.1292603
• Log P: 2.3649747
• Molar Refractivity: 78.7203 cm^3
• Polarizability: 31.594837 Å^3
• Polar Surface Area: 65.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true