(1S,2S,5R,6S)-1,4,5,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]deca-3,8-diene

C10H4Cl8 — CID 75124212

IUPAC(1S,2S,5R,6S)-1,4,5,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]deca-3,8-diene
SMILESClC1=C[C@H]2[C@@H]([C@H]1Cl)C1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl
InChIInChI=1S/C10H4Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h1-2,4-5H/t2-,4-,5-,8-,9?/m0/s1
InChIKeyMXWWQTOZVNNERA-FPLZKDNJSA-N
MW407.77 g/mol
LogP5.81
Rot. Bonds

About (1S,2S,5R,6S)-1,4,5,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]deca-3,8-diene

(1S,2S,5R,6S)-1,4,5,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]deca-3,8-diene (PubChem CID 75124212) has the molecular formula C10H4Cl8 and a molecular weight of 407.77 g/mol. Its IUPAC name is (1S,2S,5R,6S)-1,4,5,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]deca-3,8-diene.

Molecular Properties

Compound Name(1S,2S,5R,6S)-1,4,5,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]deca-3,8-diene
PubChem CID75124212
Molecular FormulaC10H4Cl8
Molecular Weight407.77 g/mol
Exact Mass403.78
IUPAC Name(1S,2S,5R,6S)-1,4,5,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]deca-3,8-diene
SMILESClC1=C[C@H]2[C@@H]([C@H]1Cl)C1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl
InChIInChI=1S/C10H4Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h1-2,4-5H/t2-,4-,5-,8-,9?/m0/s1
InChIKeyMXWWQTOZVNNERA-FPLZKDNJSA-N
XLogP5.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.77
LogP ≤ 55.81
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,5R,6S)-1,4,5,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]deca-3,8-diene?
The IUPAC name of (1S,2S,5R,6S)-1,4,5,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]deca-3,8-diene (CID 75124212) is (1S,2S,5R,6S)-1,4,5,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]deca-3,8-diene.
What is the SMILES notation for (1S,2S,5R,6S)-1,4,5,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]deca-3,8-diene?
The canonical SMILES for (1S,2S,5R,6S)-1,4,5,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]deca-3,8-diene is ClC1=C[C@H]2[C@@H]([C@H]1Cl)C1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl.
What is the InChIKey of (1S,2S,5R,6S)-1,4,5,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]deca-3,8-diene?
The InChIKey is MXWWQTOZVNNERA-FPLZKDNJSA-N. The full InChI is InChI=1S/C10H4Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h1-2,4-5H/t2-,4-,5-,8-,9?/m0/s1.
What are the key properties of (1S,2S,5R,6S)-1,4,5,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]deca-3,8-diene?
(1S,2S,5R,6S)-1,4,5,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]deca-3,8-diene has a molecular weight of 407.77 g/mol, XLogP of 5.81, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6S)-1,4,5,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]deca-3,8-diene is sourced from PubChem (CID 75124212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).