(1R,2R,3S,6S,7R,8R,9S,11S)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-ene

C12H8Cl6O — CID 124918226

IUPAC(1R,2R,3S,6S,7R,8R,9S,11S)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-ene
SMILESClC1=C(Cl)[C@@]2(Cl)[C@@H]3[C@H]4C[C@@H]([C@@H]5O[C@@H]45)[C@H]3[C@@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3-,4-,5-,6+,7+,10+,11+/m1/s1
InChIKeyDFBKLUNHFCTMDC-JJZFUBORSA-N
MW380.91 g/mol
LogP4.48
Rot. Bonds

About (1R,2R,3S,6S,7R,8R,9S,11S)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-ene

(1R,2R,3S,6S,7R,8R,9S,11S)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-ene (PubChem CID 124918226) has the molecular formula C12H8Cl6O and a molecular weight of 380.91 g/mol. Its IUPAC name is (1R,2R,3S,6S,7R,8R,9S,11S)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-ene.

Molecular Properties

Compound Name(1R,2R,3S,6S,7R,8R,9S,11S)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-ene
PubChem CID124918226
Molecular FormulaC12H8Cl6O
Molecular Weight380.91 g/mol
Exact Mass377.87
IUPAC Name(1R,2R,3S,6S,7R,8R,9S,11S)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-ene
SMILESClC1=C(Cl)[C@@]2(Cl)[C@@H]3[C@H]4C[C@@H]([C@@H]5O[C@@H]45)[C@H]3[C@@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3-,4-,5-,6+,7+,10+,11+/m1/s1
InChIKeyDFBKLUNHFCTMDC-JJZFUBORSA-N
XLogP4.48
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.91
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}

Analyze (1R,2R,3S,6S,7R,8R,9S,11S)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,6S,7R,8R,9S,11S)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-ene?
The IUPAC name of (1R,2R,3S,6S,7R,8R,9S,11S)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-ene (CID 124918226) is (1R,2R,3S,6S,7R,8R,9S,11S)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-ene.
What is the SMILES notation for (1R,2R,3S,6S,7R,8R,9S,11S)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-ene?
The canonical SMILES for (1R,2R,3S,6S,7R,8R,9S,11S)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-ene is ClC1=C(Cl)[C@@]2(Cl)[C@@H]3[C@H]4C[C@@H]([C@@H]5O[C@@H]45)[C@H]3[C@@]1(Cl)C2(Cl)Cl.
What is the InChIKey of (1R,2R,3S,6S,7R,8R,9S,11S)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-ene?
The InChIKey is DFBKLUNHFCTMDC-JJZFUBORSA-N. The full InChI is InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3-,4-,5-,6+,7+,10+,11+/m1/s1.
What are the key properties of (1R,2R,3S,6S,7R,8R,9S,11S)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-ene?
(1R,2R,3S,6S,7R,8R,9S,11S)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-ene has a molecular weight of 380.91 g/mol, XLogP of 4.48, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,6S,7R,8R,9S,11S)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-ene is sourced from PubChem (CID 124918226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).