(1R,2R,3R,4R,5S,6S,7S,8R)-1,8,9,10,11,11-hexachlorotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid

C14H10Cl6O4 — CID 124923964

IUPAC(1R,2R,3R,4R,5S,6S,7S,8R)-1,8,9,10,11,11-hexachlorotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2C[C@@H]([C@@H]1C(=O)O)[C@H]1[C@@H]2[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C14H10Cl6O4/c15-8-9(16)13(18)7-3-1-2(4(10(21)22)5(3)11(23)24)6(7)12(8,17)14(13,19)20/h2-7H,1H2,(H,21,22)(H,23,24)/t2-,3+,4-,5+,6-,7+,12-,13-/m1/s1
InChIKeyLSPDXZBVBRMBPH-FAYCHRJWSA-N
MW454.95 g/mol
LogP4.12
Rot. Bonds2

About (1R,2R,3R,4R,5S,6S,7S,8R)-1,8,9,10,11,11-hexachlorotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid

(1R,2R,3R,4R,5S,6S,7S,8R)-1,8,9,10,11,11-hexachlorotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid (PubChem CID 124923964) has the molecular formula C14H10Cl6O4 and a molecular weight of 454.95 g/mol. Its IUPAC name is (1R,2R,3R,4R,5S,6S,7S,8R)-1,8,9,10,11,11-hexachlorotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,4R,5S,6S,7S,8R)-1,8,9,10,11,11-hexachlorotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid
PubChem CID124923964
Molecular FormulaC14H10Cl6O4
Molecular Weight454.95 g/mol
Exact Mass451.87
IUPAC Name(1R,2R,3R,4R,5S,6S,7S,8R)-1,8,9,10,11,11-hexachlorotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2C[C@@H]([C@@H]1C(=O)O)[C@H]1[C@@H]2[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C14H10Cl6O4/c15-8-9(16)13(18)7-3-1-2(4(10(21)22)5(3)11(23)24)6(7)12(8,17)14(13,19)20/h2-7H,1H2,(H,21,22)(H,23,24)/t2-,3+,4-,5+,6-,7+,12-,13-/m1/s1
InChIKeyLSPDXZBVBRMBPH-FAYCHRJWSA-N
XLogP4.12
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.95
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze (1R,2R,3R,4R,5S,6S,7S,8R)-1,8,9,10,11,11-hexachlorotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R,5S,6S,7S,8R)-1,8,9,10,11,11-hexachlorotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid?
The IUPAC name of (1R,2R,3R,4R,5S,6S,7S,8R)-1,8,9,10,11,11-hexachlorotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid (CID 124923964) is (1R,2R,3R,4R,5S,6S,7S,8R)-1,8,9,10,11,11-hexachlorotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid.
What is the SMILES notation for (1R,2R,3R,4R,5S,6S,7S,8R)-1,8,9,10,11,11-hexachlorotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid?
The canonical SMILES for (1R,2R,3R,4R,5S,6S,7S,8R)-1,8,9,10,11,11-hexachlorotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid is O=C(O)[C@@H]1[C@H]2C[C@@H]([C@@H]1C(=O)O)[C@H]1[C@@H]2[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl.
What is the InChIKey of (1R,2R,3R,4R,5S,6S,7S,8R)-1,8,9,10,11,11-hexachlorotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid?
The InChIKey is LSPDXZBVBRMBPH-FAYCHRJWSA-N. The full InChI is InChI=1S/C14H10Cl6O4/c15-8-9(16)13(18)7-3-1-2(4(10(21)22)5(3)11(23)24)6(7)12(8,17)14(13,19)20/h2-7H,1H2,(H,21,22)(H,23,24)/t2-,3+,4-,5+,6-,7+,12-,13-/m1/s1.
What are the key properties of (1R,2R,3R,4R,5S,6S,7S,8R)-1,8,9,10,11,11-hexachlorotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid?
(1R,2R,3R,4R,5S,6S,7S,8R)-1,8,9,10,11,11-hexachlorotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid has a molecular weight of 454.95 g/mol, XLogP of 4.12, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R,5S,6S,7S,8R)-1,8,9,10,11,11-hexachlorotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid is sourced from PubChem (CID 124923964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).