(9R,11S)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-en-12-one

C12H6Cl6O2 — CID 71749675

IUPAC(9R,11S)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-en-12-one
SMILESO=C1C2C3C(C1[C@@H]1O[C@H]21)C1(Cl)C(Cl)=C(Cl)C3(Cl)C1(Cl)Cl
InChIInChI=1S/C12H6Cl6O2/c13-8-9(14)11(16)4-2-5(19)1(6-7(2)20-6)3(4)10(8,15)12(11,17)18/h1-4,6-7H/t1?,2?,3?,4?,6-,7+,10?,11?
InChIKeyPRGKTAHLUABTPM-IFQIWKIDSA-N
MW394.90 g/mol
LogP3.66
Rot. Bonds

About (9R,11S)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-en-12-one

(9R,11S)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-en-12-one (PubChem CID 71749675) has the molecular formula C12H6Cl6O2 and a molecular weight of 394.90 g/mol. Its IUPAC name is (9R,11S)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-en-12-one.

Molecular Properties

Compound Name(9R,11S)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-en-12-one
PubChem CID71749675
Molecular FormulaC12H6Cl6O2
Molecular Weight394.90 g/mol
Exact Mass391.85
IUPAC Name(9R,11S)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-en-12-one
SMILESO=C1C2C3C(C1[C@@H]1O[C@H]21)C1(Cl)C(Cl)=C(Cl)C3(Cl)C1(Cl)Cl
InChIInChI=1S/C12H6Cl6O2/c13-8-9(14)11(16)4-2-5(19)1(6-7(2)20-6)3(4)10(8,15)12(11,17)18/h1-4,6-7H/t1?,2?,3?,4?,6-,7+,10?,11?
InChIKeyPRGKTAHLUABTPM-IFQIWKIDSA-N
XLogP3.66
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9R,11S)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-en-12-one?
The IUPAC name of (9R,11S)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-en-12-one (CID 71749675) is (9R,11S)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-en-12-one.
What is the SMILES notation for (9R,11S)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-en-12-one?
The canonical SMILES for (9R,11S)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-en-12-one is O=C1C2C3C(C1[C@@H]1O[C@H]21)C1(Cl)C(Cl)=C(Cl)C3(Cl)C1(Cl)Cl.
What is the InChIKey of (9R,11S)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-en-12-one?
The InChIKey is PRGKTAHLUABTPM-IFQIWKIDSA-N. The full InChI is InChI=1S/C12H6Cl6O2/c13-8-9(14)11(16)4-2-5(19)1(6-7(2)20-6)3(4)10(8,15)12(11,17)18/h1-4,6-7H/t1?,2?,3?,4?,6-,7+,10?,11?.
What are the key properties of (9R,11S)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-en-12-one?
(9R,11S)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-en-12-one has a molecular weight of 394.90 g/mol, XLogP of 3.66, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,11S)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-en-12-one is sourced from PubChem (CID 71749675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).