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

C20H13Cl6NO4 — CID 119079089

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

(1R,2S,3S,6S,7S,8R,9S,13S)-3,4,5,6,15,15-hexachloro-11-phenylmethoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione (PubChem CID 119079089) has the molecular formula C20H13Cl6NO4 and a molecular weight of 544.05 g/mol. Its IUPAC name is (1R,2S,3S,6S,7S,8R,9S,13S)-3,4,5,6,15,15-hexachloro-11-phenylmethoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione.

Molecular Properties

• Compound Name: (1R,2S,3S,6S,7S,8R,9S,13S)-3,4,5,6,15,15-hexachloro-11-phenylmethoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
• PubChem CID: 119079089
• Molecular Formula: C20H13Cl6NO4
• Molecular Weight: 544.05 g/mol
• Exact Mass: 540.90
• IUPAC Name: (1R,2S,3S,6S,7S,8R,9S,13S)-3,4,5,6,15,15-hexachloro-11-phenylmethoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
• SMILES: O=C1[C@@H]2[C@H]3O[C@H]([C@H]2C(=O)N1OCc1ccccc1)[C@@H]1[C@@H]3[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl
• InChI: InChI=1S/C20H13Cl6NO4/c21-14-15(22)19(24)11-10(18(14,23)20(19,25)26)12-8-9(13(11)31-12)17(29)27(16(8)28)30-6-7-4-2-1-3-5-7/h1-5,8-13H,6H2/t8-,9-,10-,11-,12+,13+,18-,19-/m0/s1
• InChIKey: MAAOITAGYHEUEQ-BOYFBWGPSA-N
• XLogP: 4.58
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.05
LogP ≤ 5	4.58
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 (1R,2S,3S,6S,7S,8R,9S,13S)-3,4,5,6,15,15-hexachloro-11-phenylmethoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione?

The IUPAC name of (1R,2S,3S,6S,7S,8R,9S,13S)-3,4,5,6,15,15-hexachloro-11-phenylmethoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione (CID 119079089) is (1R,2S,3S,6S,7S,8R,9S,13S)-3,4,5,6,15,15-hexachloro-11-phenylmethoxy-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 (1R,2S,3S,6S,7S,8R,9S,13S)-3,4,5,6,15,15-hexachloro-11-phenylmethoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione?

The canonical SMILES for (1R,2S,3S,6S,7S,8R,9S,13S)-3,4,5,6,15,15-hexachloro-11-phenylmethoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione is O=C1[C@@H]2[C@H]3O[C@H]([C@H]2C(=O)N1OCc1ccccc1)[C@@H]1[C@@H]3[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl.

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

The InChIKey is MAAOITAGYHEUEQ-BOYFBWGPSA-N. The full InChI is InChI=1S/C20H13Cl6NO4/c21-14-15(22)19(24)11-10(18(14,23)20(19,25)26)12-8-9(13(11)31-12)17(29)27(16(8)28)30-6-7-4-2-1-3-5-7/h1-5,8-13H,6H2/t8-,9-,10-,11-,12+,13+,18-,19-/m0/s1.

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

(1R,2S,3S,6S,7S,8R,9S,13S)-3,4,5,6,15,15-hexachloro-11-phenylmethoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione has a molecular weight of 544.05 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3S,6S,7S,8R,9S,13S)-3,4,5,6,15,15-hexachloro-11-phenylmethoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione is sourced from PubChem (CID 119079089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).