(1R,2S,3R,5R,7R,8S)-1,8,9,10,11,11-hexachloro-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one

C10H4Cl6O2 — CID 102268247

IUPAC(1R,2S,3R,5R,7R,8S)-1,8,9,10,11,11-hexachloro-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one
SMILESO=C1[C@@H]2O[C@@H]2[C@@H]2[C@H]1[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl
InChIInChI=1S/C10H4Cl6O2/c11-6-7(12)9(14)2-1(3(17)5-4(2)18-5)8(6,13)10(9,15)16/h1-2,4-5H/t1-,2+,4-,5+,8+,9-/m1/s1
InChIKeyPBNTYOFNRNQGEM-DBFMOUFMSA-N
MW368.86 g/mol
LogP3.41
Rot. Bonds

About (1R,2S,3R,5R,7R,8S)-1,8,9,10,11,11-hexachloro-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one

(1R,2S,3R,5R,7R,8S)-1,8,9,10,11,11-hexachloro-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one (PubChem CID 102268247) has the molecular formula C10H4Cl6O2 and a molecular weight of 368.86 g/mol. Its IUPAC name is (1R,2S,3R,5R,7R,8S)-1,8,9,10,11,11-hexachloro-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one.

Molecular Properties

Compound Name(1R,2S,3R,5R,7R,8S)-1,8,9,10,11,11-hexachloro-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one
PubChem CID102268247
Molecular FormulaC10H4Cl6O2
Molecular Weight368.86 g/mol
Exact Mass365.83
IUPAC Name(1R,2S,3R,5R,7R,8S)-1,8,9,10,11,11-hexachloro-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one
SMILESO=C1[C@@H]2O[C@@H]2[C@@H]2[C@H]1[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl
InChIInChI=1S/C10H4Cl6O2/c11-6-7(12)9(14)2-1(3(17)5-4(2)18-5)8(6,13)10(9,15)16/h1-2,4-5H/t1-,2+,4-,5+,8+,9-/m1/s1
InChIKeyPBNTYOFNRNQGEM-DBFMOUFMSA-N
XLogP3.41
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,2S,3R,5R,7R,8S)-1,8,9,10,11,11-hexachloro-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R,7R,8S)-1,8,9,10,11,11-hexachloro-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one?
The IUPAC name of (1R,2S,3R,5R,7R,8S)-1,8,9,10,11,11-hexachloro-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one (CID 102268247) is (1R,2S,3R,5R,7R,8S)-1,8,9,10,11,11-hexachloro-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one.
What is the SMILES notation for (1R,2S,3R,5R,7R,8S)-1,8,9,10,11,11-hexachloro-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one?
The canonical SMILES for (1R,2S,3R,5R,7R,8S)-1,8,9,10,11,11-hexachloro-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one is O=C1[C@@H]2O[C@@H]2[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,3R,5R,7R,8S)-1,8,9,10,11,11-hexachloro-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one?
The InChIKey is PBNTYOFNRNQGEM-DBFMOUFMSA-N. The full InChI is InChI=1S/C10H4Cl6O2/c11-6-7(12)9(14)2-1(3(17)5-4(2)18-5)8(6,13)10(9,15)16/h1-2,4-5H/t1-,2+,4-,5+,8+,9-/m1/s1.
What are the key properties of (1R,2S,3R,5R,7R,8S)-1,8,9,10,11,11-hexachloro-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one?
(1R,2S,3R,5R,7R,8S)-1,8,9,10,11,11-hexachloro-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one has a molecular weight of 368.86 g/mol, XLogP of 3.41, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R,7R,8S)-1,8,9,10,11,11-hexachloro-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one is sourced from PubChem (CID 102268247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).