(1R,2S,7R,8R)-1,8,9,10,11,11-hexachlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione

C11H4Cl6O2 — CID 98633400

IUPAC(1R,2S,7R,8R)-1,8,9,10,11,11-hexachlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
SMILESO=C1C=CC(=O)[C@H]2[C@@H]1[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl
InChIInChI=1S/C11H4Cl6O2/c12-7-8(13)10(15)6-4(19)2-1-3(18)5(6)9(7,14)11(10,16)17/h1-2,5-6H/t5-,6+,9-,10-/m1/s1
InChIKeyNLQWHIOPRSWUAS-MLTZYSBQSA-N
MW380.87 g/mol
LogP3.77
Rot. Bonds

About (1R,2S,7R,8R)-1,8,9,10,11,11-hexachlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione

(1R,2S,7R,8R)-1,8,9,10,11,11-hexachlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione (PubChem CID 98633400) has the molecular formula C11H4Cl6O2 and a molecular weight of 380.87 g/mol. Its IUPAC name is (1R,2S,7R,8R)-1,8,9,10,11,11-hexachlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione.

Molecular Properties

Compound Name(1R,2S,7R,8R)-1,8,9,10,11,11-hexachlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
PubChem CID98633400
Molecular FormulaC11H4Cl6O2
Molecular Weight380.87 g/mol
Exact Mass377.83
IUPAC Name(1R,2S,7R,8R)-1,8,9,10,11,11-hexachlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
SMILESO=C1C=CC(=O)[C@H]2[C@@H]1[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl
InChIInChI=1S/C11H4Cl6O2/c12-7-8(13)10(15)6-4(19)2-1-3(18)5(6)9(7,14)11(10,16)17/h1-2,5-6H/t5-,6+,9-,10-/m1/s1
InChIKeyNLQWHIOPRSWUAS-MLTZYSBQSA-N
XLogP3.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.87
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1R,2S,7R,8R)-1,8,9,10,11,11-hexachlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The IUPAC name of (1R,2S,7R,8R)-1,8,9,10,11,11-hexachlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione (CID 98633400) is (1R,2S,7R,8R)-1,8,9,10,11,11-hexachlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione.
What is the SMILES notation for (1R,2S,7R,8R)-1,8,9,10,11,11-hexachlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The canonical SMILES for (1R,2S,7R,8R)-1,8,9,10,11,11-hexachlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione is O=C1C=CC(=O)[C@H]2[C@@H]1[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl.
What is the InChIKey of (1R,2S,7R,8R)-1,8,9,10,11,11-hexachlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The InChIKey is NLQWHIOPRSWUAS-MLTZYSBQSA-N. The full InChI is InChI=1S/C11H4Cl6O2/c12-7-8(13)10(15)6-4(19)2-1-3(18)5(6)9(7,14)11(10,16)17/h1-2,5-6H/t5-,6+,9-,10-/m1/s1.
What are the key properties of (1R,2S,7R,8R)-1,8,9,10,11,11-hexachlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
(1R,2S,7R,8R)-1,8,9,10,11,11-hexachlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione has a molecular weight of 380.87 g/mol, XLogP of 3.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,7R,8R)-1,8,9,10,11,11-hexachlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione is sourced from PubChem (CID 98633400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).