[2-acetyloxy-2-[3,4,5-triacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]ethyl] acetate

C19H24Cl3NO12 — CID 72769024

About [2-acetyloxy-2-[3,4,5-triacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]ethyl] acetate

[2-acetyloxy-2-[3,4,5-triacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]ethyl] acetate (PubChem CID 72769024) has the molecular formula C19H24Cl3NO12 and a molecular weight of 564.76 g/mol. Its IUPAC name is [2-acetyloxy-2-[3,4,5-triacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]ethyl] acetate.

Molecular Properties

• Compound Name: [2-acetyloxy-2-[3,4,5-triacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]ethyl] acetate
• PubChem CID: 72769024
• Molecular Formula: C19H24Cl3NO12
• Molecular Weight: 564.76 g/mol
• Exact Mass: 563.04
• IUPAC Name: [2-acetyloxy-2-[3,4,5-triacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]ethyl] acetate
• SMILES: [H]/N=C(/OC1OC(C(COC(C)=O)OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C19H24Cl3NO12/c1-7(24)29-6-12(30-8(2)25)13-14(31-9(3)26)15(32-10(4)27)16(33-11(5)28)17(34-13)35-18(23)19(20,21)22/h12-17,23H,6H2,1-5H3/b23-18+
• InChIKey: BQUNTZANYGDWTR-PTGBLXJZSA-N
• XLogP: 1.37
• TPSA: 173.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.76
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-2-[3,4,5-triacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]ethyl] acetate?

The IUPAC name of [2-acetyloxy-2-[3,4,5-triacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]ethyl] acetate (CID 72769024) is [2-acetyloxy-2-[3,4,5-triacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]ethyl] acetate.

What is the SMILES notation for [2-acetyloxy-2-[3,4,5-triacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]ethyl] acetate?

The canonical SMILES for [2-acetyloxy-2-[3,4,5-triacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]ethyl] acetate is [H]/N=C(/OC1OC(C(COC(C)=O)OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O)C(Cl)(Cl)Cl.

What is the InChIKey of [2-acetyloxy-2-[3,4,5-triacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]ethyl] acetate?

The InChIKey is BQUNTZANYGDWTR-PTGBLXJZSA-N. The full InChI is InChI=1S/C19H24Cl3NO12/c1-7(24)29-6-12(30-8(2)25)13-14(31-9(3)26)15(32-10(4)27)16(33-11(5)28)17(34-13)35-18(23)19(20,21)22/h12-17,23H,6H2,1-5H3/b23-18+.

What are the key properties of [2-acetyloxy-2-[3,4,5-triacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]ethyl] acetate?

[2-acetyloxy-2-[3,4,5-triacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]ethyl] acetate has a molecular weight of 564.76 g/mol, XLogP of 1.37, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-acetyloxy-2-[3,4,5-triacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]ethyl] acetate is sourced from PubChem (CID 72769024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).