(1S,3S,4R,7R)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]dec-8-ene

C10H6Cl8 — CID 101029437

IUPAC(1S,3S,4R,7R)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]dec-8-ene
SMILESClC1=C(Cl)[C@]2(Cl)C3C[C@@H](Cl)C(Cl)C3[C@@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2?,3-,4?,5?,8-,9+/m1/s1
InChIKeyBIWJNBZANLAXMG-XEIFTMANSA-N
MW409.78 g/mol
LogP5.68
Rot. Bonds

About (1S,3S,4R,7R)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]dec-8-ene

(1S,3S,4R,7R)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]dec-8-ene (PubChem CID 101029437) has the molecular formula C10H6Cl8 and a molecular weight of 409.78 g/mol. Its IUPAC name is (1S,3S,4R,7R)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]dec-8-ene.

Molecular Properties

Compound Name(1S,3S,4R,7R)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]dec-8-ene
PubChem CID101029437
Molecular FormulaC10H6Cl8
Molecular Weight409.78 g/mol
Exact Mass405.80
IUPAC Name(1S,3S,4R,7R)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]dec-8-ene
SMILESClC1=C(Cl)[C@]2(Cl)C3C[C@@H](Cl)C(Cl)C3[C@@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2?,3-,4?,5?,8-,9+/m1/s1
InChIKeyBIWJNBZANLAXMG-XEIFTMANSA-N
XLogP5.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.78
LogP ≤ 55.68
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,3S,4R,7R)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]dec-8-ene?
The IUPAC name of (1S,3S,4R,7R)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]dec-8-ene (CID 101029437) is (1S,3S,4R,7R)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]dec-8-ene.
What is the SMILES notation for (1S,3S,4R,7R)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]dec-8-ene?
The canonical SMILES for (1S,3S,4R,7R)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]dec-8-ene is ClC1=C(Cl)[C@]2(Cl)C3C[C@@H](Cl)C(Cl)C3[C@@]1(Cl)C2(Cl)Cl.
What is the InChIKey of (1S,3S,4R,7R)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]dec-8-ene?
The InChIKey is BIWJNBZANLAXMG-XEIFTMANSA-N. The full InChI is InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2?,3-,4?,5?,8-,9+/m1/s1.
What are the key properties of (1S,3S,4R,7R)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]dec-8-ene?
(1S,3S,4R,7R)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]dec-8-ene has a molecular weight of 409.78 g/mol, XLogP of 5.68, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R,7R)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]dec-8-ene is sourced from PubChem (CID 101029437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).