1,9,10,11-tetrachloro-12,12-dimethoxy-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione

C13H10Cl4O5 — CID 3743305

IUPAC1,9,10,11-tetrachloro-12,12-dimethoxy-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione
SMILESCOC1(OC)C2(Cl)C(Cl)=C(Cl)C1(Cl)C1C(=O)C3OC3C(=O)C12
InChIInChI=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
InChIKeyFTFODMXPWPXCFN-UHFFFAOYSA-N
MW388.03 g/mol
LogP1.80
Rot. Bonds2

About 1,9,10,11-tetrachloro-12,12-dimethoxy-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione

1,9,10,11-tetrachloro-12,12-dimethoxy-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione (PubChem CID 3743305) has the molecular formula C13H10Cl4O5 and a molecular weight of 388.03 g/mol. Its IUPAC name is 1,9,10,11-tetrachloro-12,12-dimethoxy-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione.

Molecular Properties

Compound Name1,9,10,11-tetrachloro-12,12-dimethoxy-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione
PubChem CID3743305
Molecular FormulaC13H10Cl4O5
Molecular Weight388.03 g/mol
Exact Mass385.93
IUPAC Name1,9,10,11-tetrachloro-12,12-dimethoxy-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione
SMILESCOC1(OC)C2(Cl)C(Cl)=C(Cl)C1(Cl)C1C(=O)C3OC3C(=O)C12
InChIInChI=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
InChIKeyFTFODMXPWPXCFN-UHFFFAOYSA-N
XLogP1.80
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.03
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,9,10,11-tetrachloro-12,12-dimethoxy-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione?
The IUPAC name of 1,9,10,11-tetrachloro-12,12-dimethoxy-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione (CID 3743305) is 1,9,10,11-tetrachloro-12,12-dimethoxy-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione.
What is the SMILES notation for 1,9,10,11-tetrachloro-12,12-dimethoxy-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione?
The canonical SMILES for 1,9,10,11-tetrachloro-12,12-dimethoxy-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione is COC1(OC)C2(Cl)C(Cl)=C(Cl)C1(Cl)C1C(=O)C3OC3C(=O)C12.
What is the InChIKey of 1,9,10,11-tetrachloro-12,12-dimethoxy-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione?
The InChIKey is FTFODMXPWPXCFN-UHFFFAOYSA-N. The full InChI is 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.
What are the key properties of 1,9,10,11-tetrachloro-12,12-dimethoxy-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione?
1,9,10,11-tetrachloro-12,12-dimethoxy-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione has a molecular weight of 388.03 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9,10,11-tetrachloro-12,12-dimethoxy-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione is sourced from PubChem (CID 3743305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).