(1S,2S,4R,5S,7R,9S)-3,3,6,6,10,10-hexachlorotetracyclo[7.1.0.02,4.05,7]decane

C10H8Cl6 — CID 11945003

IUPAC(1S,2S,4R,5S,7R,9S)-3,3,6,6,10,10-hexachlorotetracyclo[7.1.0.02,4.05,7]decane
SMILESClC1(Cl)[C@@H]2[C@H]1[C@@H]1[C@H](C[C@@H]3[C@@H]2C3(Cl)Cl)C1(Cl)Cl
InChIInChI=1S/C10H8Cl6/c11-8(12)2-1-3-5(9(3,13)14)7-6(4(2)8)10(7,15)16/h2-7H,1H2/t2-,3+,4-,5-,6+,7-/m0/s1
InChIKeyLXFGXVWBHKKGFX-IFGBLCKLSA-N
MW340.89 g/mol
LogP4.65
Rot. Bonds

About (1S,2S,4R,5S,7R,9S)-3,3,6,6,10,10-hexachlorotetracyclo[7.1.0.02,4.05,7]decane

(1S,2S,4R,5S,7R,9S)-3,3,6,6,10,10-hexachlorotetracyclo[7.1.0.02,4.05,7]decane (PubChem CID 11945003) has the molecular formula C10H8Cl6 and a molecular weight of 340.89 g/mol. Its IUPAC name is (1S,2S,4R,5S,7R,9S)-3,3,6,6,10,10-hexachlorotetracyclo[7.1.0.02,4.05,7]decane.

Molecular Properties

Compound Name(1S,2S,4R,5S,7R,9S)-3,3,6,6,10,10-hexachlorotetracyclo[7.1.0.02,4.05,7]decane
PubChem CID11945003
Molecular FormulaC10H8Cl6
Molecular Weight340.89 g/mol
Exact Mass337.88
IUPAC Name(1S,2S,4R,5S,7R,9S)-3,3,6,6,10,10-hexachlorotetracyclo[7.1.0.02,4.05,7]decane
SMILESClC1(Cl)[C@@H]2[C@H]1[C@@H]1[C@H](C[C@@H]3[C@@H]2C3(Cl)Cl)C1(Cl)Cl
InChIInChI=1S/C10H8Cl6/c11-8(12)2-1-3-5(9(3,13)14)7-6(4(2)8)10(7,15)16/h2-7H,1H2/t2-,3+,4-,5-,6+,7-/m0/s1
InChIKeyLXFGXVWBHKKGFX-IFGBLCKLSA-N
XLogP4.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.89
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,5S,7R,9S)-3,3,6,6,10,10-hexachlorotetracyclo[7.1.0.02,4.05,7]decane?
The IUPAC name of (1S,2S,4R,5S,7R,9S)-3,3,6,6,10,10-hexachlorotetracyclo[7.1.0.02,4.05,7]decane (CID 11945003) is (1S,2S,4R,5S,7R,9S)-3,3,6,6,10,10-hexachlorotetracyclo[7.1.0.02,4.05,7]decane.
What is the SMILES notation for (1S,2S,4R,5S,7R,9S)-3,3,6,6,10,10-hexachlorotetracyclo[7.1.0.02,4.05,7]decane?
The canonical SMILES for (1S,2S,4R,5S,7R,9S)-3,3,6,6,10,10-hexachlorotetracyclo[7.1.0.02,4.05,7]decane is ClC1(Cl)[C@@H]2[C@H]1[C@@H]1[C@H](C[C@@H]3[C@@H]2C3(Cl)Cl)C1(Cl)Cl.
What is the InChIKey of (1S,2S,4R,5S,7R,9S)-3,3,6,6,10,10-hexachlorotetracyclo[7.1.0.02,4.05,7]decane?
The InChIKey is LXFGXVWBHKKGFX-IFGBLCKLSA-N. The full InChI is InChI=1S/C10H8Cl6/c11-8(12)2-1-3-5(9(3,13)14)7-6(4(2)8)10(7,15)16/h2-7H,1H2/t2-,3+,4-,5-,6+,7-/m0/s1.
What are the key properties of (1S,2S,4R,5S,7R,9S)-3,3,6,6,10,10-hexachlorotetracyclo[7.1.0.02,4.05,7]decane?
(1S,2S,4R,5S,7R,9S)-3,3,6,6,10,10-hexachlorotetracyclo[7.1.0.02,4.05,7]decane has a molecular weight of 340.89 g/mol, XLogP of 4.65, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,5S,7R,9S)-3,3,6,6,10,10-hexachlorotetracyclo[7.1.0.02,4.05,7]decane is sourced from PubChem (CID 11945003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).