(1S,2S,4R,5R)-1,5,6,7,8,8-hexachlorotricyclo[3.2.1.02,4]oct-6-ene

C8H4Cl6 — CID 23270998

IUPAC(1S,2S,4R,5R)-1,5,6,7,8,8-hexachlorotricyclo[3.2.1.02,4]oct-6-ene
SMILESClC1=C(Cl)[C@]2(Cl)[C@@H]3C[C@@H]3[C@@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C8H4Cl6/c9-4-5(10)7(12)3-1-2(3)6(4,11)8(7,13)14/h2-3H,1H2/t2-,3+,6-,7+
InChIKeyBGHVPJJIGIHVJV-GPOSKSIVSA-N
MW312.84 g/mol
LogP4.47
Rot. Bonds

About (1S,2S,4R,5R)-1,5,6,7,8,8-hexachlorotricyclo[3.2.1.02,4]oct-6-ene

(1S,2S,4R,5R)-1,5,6,7,8,8-hexachlorotricyclo[3.2.1.02,4]oct-6-ene (PubChem CID 23270998) has the molecular formula C8H4Cl6 and a molecular weight of 312.84 g/mol. Its IUPAC name is (1S,2S,4R,5R)-1,5,6,7,8,8-hexachlorotricyclo[3.2.1.02,4]oct-6-ene.

Molecular Properties

Compound Name(1S,2S,4R,5R)-1,5,6,7,8,8-hexachlorotricyclo[3.2.1.02,4]oct-6-ene
PubChem CID23270998
Molecular FormulaC8H4Cl6
Molecular Weight312.84 g/mol
Exact Mass309.84
IUPAC Name(1S,2S,4R,5R)-1,5,6,7,8,8-hexachlorotricyclo[3.2.1.02,4]oct-6-ene
SMILESClC1=C(Cl)[C@]2(Cl)[C@@H]3C[C@@H]3[C@@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C8H4Cl6/c9-4-5(10)7(12)3-1-2(3)6(4,11)8(7,13)14/h2-3H,1H2/t2-,3+,6-,7+
InChIKeyBGHVPJJIGIHVJV-GPOSKSIVSA-N
XLogP4.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 54.47
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,5R)-1,5,6,7,8,8-hexachlorotricyclo[3.2.1.02,4]oct-6-ene?
The IUPAC name of (1S,2S,4R,5R)-1,5,6,7,8,8-hexachlorotricyclo[3.2.1.02,4]oct-6-ene (CID 23270998) is (1S,2S,4R,5R)-1,5,6,7,8,8-hexachlorotricyclo[3.2.1.02,4]oct-6-ene.
What is the SMILES notation for (1S,2S,4R,5R)-1,5,6,7,8,8-hexachlorotricyclo[3.2.1.02,4]oct-6-ene?
The canonical SMILES for (1S,2S,4R,5R)-1,5,6,7,8,8-hexachlorotricyclo[3.2.1.02,4]oct-6-ene is ClC1=C(Cl)[C@]2(Cl)[C@@H]3C[C@@H]3[C@@]1(Cl)C2(Cl)Cl.
What is the InChIKey of (1S,2S,4R,5R)-1,5,6,7,8,8-hexachlorotricyclo[3.2.1.02,4]oct-6-ene?
The InChIKey is BGHVPJJIGIHVJV-GPOSKSIVSA-N. The full InChI is InChI=1S/C8H4Cl6/c9-4-5(10)7(12)3-1-2(3)6(4,11)8(7,13)14/h2-3H,1H2/t2-,3+,6-,7+.
What are the key properties of (1S,2S,4R,5R)-1,5,6,7,8,8-hexachlorotricyclo[3.2.1.02,4]oct-6-ene?
(1S,2S,4R,5R)-1,5,6,7,8,8-hexachlorotricyclo[3.2.1.02,4]oct-6-ene has a molecular weight of 312.84 g/mol, XLogP of 4.47, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,5R)-1,5,6,7,8,8-hexachlorotricyclo[3.2.1.02,4]oct-6-ene is sourced from PubChem (CID 23270998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).