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

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

(1R,2S,3R,6R,7S,8S,9R,13S)-3,4,5,6,15,15-hexachloro-11-octoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione (PubChem CID 99947921) has the molecular formula C21H23Cl6NO4 and a molecular weight of 566.14 g/mol. Its IUPAC name is (1R,2S,3R,6R,7S,8S,9R,13S)-3,4,5,6,15,15-hexachloro-11-octoxy-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,3R,6R,7S,8S,9R,13S)-3,4,5,6,15,15-hexachloro-11-octoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
PubChem CID	99947921
Molecular Formula	C21H23Cl6NO4
Molecular Weight	566.14 g/mol
Exact Mass	562.98
IUPAC Name	(1R,2S,3R,6R,7S,8S,9R,13S)-3,4,5,6,15,15-hexachloro-11-octoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
SMILES	CCCCCCCCON1C(=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/C21H23Cl6NO4/c1-2-3-4-5-6-7-8-31-28-17(29)9-10(18(28)30)14-12-11(13(9)32-14)19(24)15(22)16(23)20(12,25)21(19,26)27/h9-14H,2-8H2,1H3/t9-,10+,11-,12-,13+,14-,19+,20+/m0/s1
InChIKey	CSJQKNNPFKFWLO-MVPRIQTCSA-N
XLogP	5.74
TPSA	55.84 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.14
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,6R,7S,8S,9R,13S)-3,4,5,6,15,15-hexachloro-11-octoxy-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,3R,6R,7S,8S,9R,13S)-3,4,5,6,15,15-hexachloro-11-octoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione (CID 99947921) is (1R,2S,3R,6R,7S,8S,9R,13S)-3,4,5,6,15,15-hexachloro-11-octoxy-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,3R,6R,7S,8S,9R,13S)-3,4,5,6,15,15-hexachloro-11-octoxy-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,3R,6R,7S,8S,9R,13S)-3,4,5,6,15,15-hexachloro-11-octoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione is CCCCCCCCON1C(=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 (1R,2S,3R,6R,7S,8S,9R,13S)-3,4,5,6,15,15-hexachloro-11-octoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione?

The InChIKey is CSJQKNNPFKFWLO-MVPRIQTCSA-N. The full InChI is InChI=1S/C21H23Cl6NO4/c1-2-3-4-5-6-7-8-31-28-17(29)9-10(18(28)30)14-12-11(13(9)32-14)19(24)15(22)16(23)20(12,25)21(19,26)27/h9-14H,2-8H2,1H3/t9-,10+,11-,12-,13+,14-,19+,20+/m0/s1.

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

(1R,2S,3R,6R,7S,8S,9R,13S)-3,4,5,6,15,15-hexachloro-11-octoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione has a molecular weight of 566.14 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R,6R,7S,8S,9R,13S)-3,4,5,6,15,15-hexachloro-11-octoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione is sourced from PubChem (CID 99947921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).