(1R,2S,6S,7R)-4-acetyl-1,7,8,9,10,10-hexachlorotricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C12H6Cl6O3 — CID 100819182

IUPAC(1R,2S,6S,7R)-4-acetyl-1,7,8,9,10,10-hexachlorotricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC(=O)C1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl
InChIInChI=1S/C12H6Cl6O3/c1-2(19)3-6(20)4-5(7(3)21)11(16)9(14)8(13)10(4,15)12(11,17)18/h3-5H,1H3/t4-,5-,10+,11+/m0/s1
InChIKeyXNWBXIRIABZIIO-XGMKGGNISA-N
MW410.90 g/mol
LogP3.42
Rot. Bonds1

About (1R,2S,6S,7R)-4-acetyl-1,7,8,9,10,10-hexachlorotricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2S,6S,7R)-4-acetyl-1,7,8,9,10,10-hexachlorotricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 100819182) has the molecular formula C12H6Cl6O3 and a molecular weight of 410.90 g/mol. Its IUPAC name is (1R,2S,6S,7R)-4-acetyl-1,7,8,9,10,10-hexachlorotricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R)-4-acetyl-1,7,8,9,10,10-hexachlorotricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID100819182
Molecular FormulaC12H6Cl6O3
Molecular Weight410.90 g/mol
Exact Mass407.84
IUPAC Name(1R,2S,6S,7R)-4-acetyl-1,7,8,9,10,10-hexachlorotricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC(=O)C1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl
InChIInChI=1S/C12H6Cl6O3/c1-2(19)3-6(20)4-5(7(3)21)11(16)9(14)8(13)10(4,15)12(11,17)18/h3-5H,1H3/t4-,5-,10+,11+/m0/s1
InChIKeyXNWBXIRIABZIIO-XGMKGGNISA-N
XLogP3.42
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-4-acetyl-1,7,8,9,10,10-hexachlorotricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7R)-4-acetyl-1,7,8,9,10,10-hexachlorotricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 100819182) is (1R,2S,6S,7R)-4-acetyl-1,7,8,9,10,10-hexachlorotricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7R)-4-acetyl-1,7,8,9,10,10-hexachlorotricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7R)-4-acetyl-1,7,8,9,10,10-hexachlorotricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CC(=O)C1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl.
What is the InChIKey of (1R,2S,6S,7R)-4-acetyl-1,7,8,9,10,10-hexachlorotricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is XNWBXIRIABZIIO-XGMKGGNISA-N. The full InChI is InChI=1S/C12H6Cl6O3/c1-2(19)3-6(20)4-5(7(3)21)11(16)9(14)8(13)10(4,15)12(11,17)18/h3-5H,1H3/t4-,5-,10+,11+/m0/s1.
What are the key properties of (1R,2S,6S,7R)-4-acetyl-1,7,8,9,10,10-hexachlorotricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6S,7R)-4-acetyl-1,7,8,9,10,10-hexachlorotricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 410.90 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R)-4-acetyl-1,7,8,9,10,10-hexachlorotricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 100819182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).