(1S,2R,3R,6R,7S,8R,9S,13R)-3,4,5,6,15,15-hexachloro-11-[(E)-3-chlorobut-2-enoxy]-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione

C17H12Cl7NO4 — CID 125029450

About (1S,2R,3R,6R,7S,8R,9S,13R)-3,4,5,6,15,15-hexachloro-11-[(E)-3-chlorobut-2-enoxy]-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione

(1S,2R,3R,6R,7S,8R,9S,13R)-3,4,5,6,15,15-hexachloro-11-[(E)-3-chlorobut-2-enoxy]-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione (PubChem CID 125029450) has the molecular formula C17H12Cl7NO4 and a molecular weight of 542.46 g/mol. Its IUPAC name is (1S,2R,3R,6R,7S,8R,9S,13R)-3,4,5,6,15,15-hexachloro-11-[(E)-3-chlorobut-2-enoxy]-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione.

Molecular Properties

• Compound Name: (1S,2R,3R,6R,7S,8R,9S,13R)-3,4,5,6,15,15-hexachloro-11-[(E)-3-chlorobut-2-enoxy]-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
• PubChem CID: 125029450
• Molecular Formula: C17H12Cl7NO4
• Molecular Weight: 542.46 g/mol
• Exact Mass: 538.86
• IUPAC Name: (1S,2R,3R,6R,7S,8R,9S,13R)-3,4,5,6,15,15-hexachloro-11-[(E)-3-chlorobut-2-enoxy]-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
• SMILES: C/C(Cl)=C\CON1C(=O)[C@@H]2[C@H]3O[C@@H]([C@@H]2C1=O)[C@H]1[C@@H]3[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl
• InChI: InChI=1S/C17H12Cl7NO4/c1-4(18)2-3-28-25-13(26)5-6(14(25)27)10-8-7(9(5)29-10)15(21)11(19)12(20)16(8,22)17(15,23)24/h2,5-10H,3H2,1H3/b4-2+/t5-,6+,7-,8+,9+,10-,15-,16-/m1/s1
• InChIKey: HDLFOSIMULSIKY-ACTCDIQNSA-N
• XLogP: 4.52
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.46
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,6R,7S,8R,9S,13R)-3,4,5,6,15,15-hexachloro-11-[(E)-3-chlorobut-2-enoxy]-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione?

The IUPAC name of (1S,2R,3R,6R,7S,8R,9S,13R)-3,4,5,6,15,15-hexachloro-11-[(E)-3-chlorobut-2-enoxy]-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione (CID 125029450) is (1S,2R,3R,6R,7S,8R,9S,13R)-3,4,5,6,15,15-hexachloro-11-[(E)-3-chlorobut-2-enoxy]-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione.

What is the SMILES notation for (1S,2R,3R,6R,7S,8R,9S,13R)-3,4,5,6,15,15-hexachloro-11-[(E)-3-chlorobut-2-enoxy]-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione?

The canonical SMILES for (1S,2R,3R,6R,7S,8R,9S,13R)-3,4,5,6,15,15-hexachloro-11-[(E)-3-chlorobut-2-enoxy]-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione is C/C(Cl)=C\CON1C(=O)[C@@H]2[C@H]3O[C@@H]([C@@H]2C1=O)[C@H]1[C@@H]3[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl.

What is the InChIKey of (1S,2R,3R,6R,7S,8R,9S,13R)-3,4,5,6,15,15-hexachloro-11-[(E)-3-chlorobut-2-enoxy]-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione?

The InChIKey is HDLFOSIMULSIKY-ACTCDIQNSA-N. The full InChI is InChI=1S/C17H12Cl7NO4/c1-4(18)2-3-28-25-13(26)5-6(14(25)27)10-8-7(9(5)29-10)15(21)11(19)12(20)16(8,22)17(15,23)24/h2,5-10H,3H2,1H3/b4-2+/t5-,6+,7-,8+,9+,10-,15-,16-/m1/s1.

What are the key properties of (1S,2R,3R,6R,7S,8R,9S,13R)-3,4,5,6,15,15-hexachloro-11-[(E)-3-chlorobut-2-enoxy]-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione?

(1S,2R,3R,6R,7S,8R,9S,13R)-3,4,5,6,15,15-hexachloro-11-[(E)-3-chlorobut-2-enoxy]-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione has a molecular weight of 542.46 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3R,6R,7S,8R,9S,13R)-3,4,5,6,15,15-hexachloro-11-[(E)-3-chlorobut-2-enoxy]-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione is sourced from PubChem (CID 125029450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).