(1R,2S,3R,4S,5R,7R,8R)-3,4,5,6,6,7-hexachloropentacyclo[6.4.0.02,10.03,7.05,9]dodec-11-ene

C12H8Cl6 — CID 21116740

IUPAC(1R,2S,3R,4S,5R,7R,8R)-3,4,5,6,6,7-hexachloropentacyclo[6.4.0.02,10.03,7.05,9]dodec-11-ene
SMILESCl[C@H]1[C@]2(Cl)[C@H]3C4C=C[C@H]3[C@@H]3C4[C@]1(Cl)C(Cl)(Cl)[C@@]32Cl
InChIInChI=1S/C12H8Cl6/c13-8-9(14)5-3-1-2-4(5)7-6(3)10(8,15)12(17,18)11(7,9)16/h1-8H/t3?,4-,5+,6?,7-,8+,9-,10-,11-/m1/s1
InChIKeyIFADDOCOLDBCHI-RFSXQGIHSA-N
MW364.91 g/mol
LogP4.41
Rot. Bonds

About (1R,2S,3R,4S,5R,7R,8R)-3,4,5,6,6,7-hexachloropentacyclo[6.4.0.02,10.03,7.05,9]dodec-11-ene

(1R,2S,3R,4S,5R,7R,8R)-3,4,5,6,6,7-hexachloropentacyclo[6.4.0.02,10.03,7.05,9]dodec-11-ene (PubChem CID 21116740) has the molecular formula C12H8Cl6 and a molecular weight of 364.91 g/mol. Its IUPAC name is (1R,2S,3R,4S,5R,7R,8R)-3,4,5,6,6,7-hexachloropentacyclo[6.4.0.02,10.03,7.05,9]dodec-11-ene.

Molecular Properties

Compound Name(1R,2S,3R,4S,5R,7R,8R)-3,4,5,6,6,7-hexachloropentacyclo[6.4.0.02,10.03,7.05,9]dodec-11-ene
PubChem CID21116740
Molecular FormulaC12H8Cl6
Molecular Weight364.91 g/mol
Exact Mass361.88
IUPAC Name(1R,2S,3R,4S,5R,7R,8R)-3,4,5,6,6,7-hexachloropentacyclo[6.4.0.02,10.03,7.05,9]dodec-11-ene
SMILESCl[C@H]1[C@]2(Cl)[C@H]3C4C=C[C@H]3[C@@H]3C4[C@]1(Cl)C(Cl)(Cl)[C@@]32Cl
InChIInChI=1S/C12H8Cl6/c13-8-9(14)5-3-1-2-4(5)7-6(3)10(8,15)12(17,18)11(7,9)16/h1-8H/t3?,4-,5+,6?,7-,8+,9-,10-,11-/m1/s1
InChIKeyIFADDOCOLDBCHI-RFSXQGIHSA-N
XLogP4.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.91
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,4S,5R,7R,8R)-3,4,5,6,6,7-hexachloropentacyclo[6.4.0.02,10.03,7.05,9]dodec-11-ene with MolForge

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Related Compounds

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CID 129431343
(1S,2R,5R,6S,7R,8R,9S,10S)-8,9-dichlorotetracyclo[4.4.2.02,5.07,10]dodeca-3,11-diene
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(1R,7S)-1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene
CID 117063826
(1S,2R,5R,6S,7S)-1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene
CID 98051205
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CID 134985738
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CID 173306790
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CID 121493397
5,5,10,10-tetrachlorotricyclo[7.1.0.04,6]deca-2,7-diene
CID 595695
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5-chlorotricyclo[6.2.1.02,7]undeca-3,9-diene
CID 139981766
butane;1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene
CID 174738609
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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S,5R,7R,8R)-3,4,5,6,6,7-hexachloropentacyclo[6.4.0.02,10.03,7.05,9]dodec-11-ene?
The IUPAC name of (1R,2S,3R,4S,5R,7R,8R)-3,4,5,6,6,7-hexachloropentacyclo[6.4.0.02,10.03,7.05,9]dodec-11-ene (CID 21116740) is (1R,2S,3R,4S,5R,7R,8R)-3,4,5,6,6,7-hexachloropentacyclo[6.4.0.02,10.03,7.05,9]dodec-11-ene.
What is the SMILES notation for (1R,2S,3R,4S,5R,7R,8R)-3,4,5,6,6,7-hexachloropentacyclo[6.4.0.02,10.03,7.05,9]dodec-11-ene?
The canonical SMILES for (1R,2S,3R,4S,5R,7R,8R)-3,4,5,6,6,7-hexachloropentacyclo[6.4.0.02,10.03,7.05,9]dodec-11-ene is Cl[C@H]1[C@]2(Cl)[C@H]3C4C=C[C@H]3[C@@H]3C4[C@]1(Cl)C(Cl)(Cl)[C@@]32Cl.
What is the InChIKey of (1R,2S,3R,4S,5R,7R,8R)-3,4,5,6,6,7-hexachloropentacyclo[6.4.0.02,10.03,7.05,9]dodec-11-ene?
The InChIKey is IFADDOCOLDBCHI-RFSXQGIHSA-N. The full InChI is InChI=1S/C12H8Cl6/c13-8-9(14)5-3-1-2-4(5)7-6(3)10(8,15)12(17,18)11(7,9)16/h1-8H/t3?,4-,5+,6?,7-,8+,9-,10-,11-/m1/s1.
What are the key properties of (1R,2S,3R,4S,5R,7R,8R)-3,4,5,6,6,7-hexachloropentacyclo[6.4.0.02,10.03,7.05,9]dodec-11-ene?
(1R,2S,3R,4S,5R,7R,8R)-3,4,5,6,6,7-hexachloropentacyclo[6.4.0.02,10.03,7.05,9]dodec-11-ene has a molecular weight of 364.91 g/mol, XLogP of 4.41, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S,5R,7R,8R)-3,4,5,6,6,7-hexachloropentacyclo[6.4.0.02,10.03,7.05,9]dodec-11-ene is sourced from PubChem (CID 21116740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).