[(2S,4aR,7R,8R,8aR)-7-azido-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-chloroacetate

C17H16Cl4N4O6 — CID 134878650

IUPAC[(2S,4aR,7R,8R,8aR)-7-azido-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-chloroacetate
SMILES[H]/N=C(/OC1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](OC(=O)CCl)[C@H]1N=[N+]=[N-])C(Cl)(Cl)Cl
InChIInChI=1S/C17H16Cl4N4O6/c18-6-10(26)29-13-11(24-25-23)15(31-16(22)17(19,20)21)28-9-7-27-14(30-12(9)13)8-4-2-1-3-5-8/h1-5,9,11-15,22H,6-7H2/b22-16+/t9-,11-,12+,13-,14+,15?/m1/s1
InChIKeyRIXKQZPBMBRFDP-JIXWNUDESA-N
MW514.15 g/mol
LogP4.02
Rot. Bonds5

About [(2S,4aR,7R,8R,8aR)-7-azido-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-chloroacetate

[(2S,4aR,7R,8R,8aR)-7-azido-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-chloroacetate (PubChem CID 134878650) has the molecular formula C17H16Cl4N4O6 and a molecular weight of 514.15 g/mol. Its IUPAC name is [(2S,4aR,7R,8R,8aR)-7-azido-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-chloroacetate.

Molecular Properties

Compound Name[(2S,4aR,7R,8R,8aR)-7-azido-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-chloroacetate
PubChem CID134878650
Molecular FormulaC17H16Cl4N4O6
Molecular Weight514.15 g/mol
Exact Mass511.98
IUPAC Name[(2S,4aR,7R,8R,8aR)-7-azido-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-chloroacetate
SMILES[H]/N=C(/OC1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](OC(=O)CCl)[C@H]1N=[N+]=[N-])C(Cl)(Cl)Cl
InChIInChI=1S/C17H16Cl4N4O6/c18-6-10(26)29-13-11(24-25-23)15(31-16(22)17(19,20)21)28-9-7-27-14(30-12(9)13)8-4-2-1-3-5-8/h1-5,9,11-15,22H,6-7H2/b22-16+/t9-,11-,12+,13-,14+,15?/m1/s1
InChIKeyRIXKQZPBMBRFDP-JIXWNUDESA-N
XLogP4.02
TPSA135.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.15
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,4aR,7R,8R,8aR)-7-azido-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-chloroacetate?
The IUPAC name of [(2S,4aR,7R,8R,8aR)-7-azido-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-chloroacetate (CID 134878650) is [(2S,4aR,7R,8R,8aR)-7-azido-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-chloroacetate.
What is the SMILES notation for [(2S,4aR,7R,8R,8aR)-7-azido-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-chloroacetate?
The canonical SMILES for [(2S,4aR,7R,8R,8aR)-7-azido-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-chloroacetate is [H]/N=C(/OC1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](OC(=O)CCl)[C@H]1N=[N+]=[N-])C(Cl)(Cl)Cl.
What is the InChIKey of [(2S,4aR,7R,8R,8aR)-7-azido-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-chloroacetate?
The InChIKey is RIXKQZPBMBRFDP-JIXWNUDESA-N. The full InChI is InChI=1S/C17H16Cl4N4O6/c18-6-10(26)29-13-11(24-25-23)15(31-16(22)17(19,20)21)28-9-7-27-14(30-12(9)13)8-4-2-1-3-5-8/h1-5,9,11-15,22H,6-7H2/b22-16+/t9-,11-,12+,13-,14+,15?/m1/s1.
What are the key properties of [(2S,4aR,7R,8R,8aR)-7-azido-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-chloroacetate?
[(2S,4aR,7R,8R,8aR)-7-azido-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-chloroacetate has a molecular weight of 514.15 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4aR,7R,8R,8aR)-7-azido-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-chloroacetate is sourced from PubChem (CID 134878650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).