[(2R,3S)-3-(2,2,2-trichloroacetyl)oxy-1,4-dioxan-2-yl] 2,2,2-trichloroacetate

C8H6Cl6O6 — CID 2318862

IUPAC[(2R,3S)-3-(2,2,2-trichloroacetyl)oxy-1,4-dioxan-2-yl] 2,2,2-trichloroacetate
SMILESO=C(O[C@H]1OCCO[C@H]1OC(=O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C8H6Cl6O6/c9-7(10,11)5(15)19-3-4(18-2-1-17-3)20-6(16)8(12,13)14/h3-4H,1-2H2/t3-,4+
InChIKeyNURLQBNYRHCCNY-ZXZARUISSA-N
MW410.85 g/mol
LogP2.51
Rot. Bonds2

About [(2R,3S)-3-(2,2,2-trichloroacetyl)oxy-1,4-dioxan-2-yl] 2,2,2-trichloroacetate

[(2R,3S)-3-(2,2,2-trichloroacetyl)oxy-1,4-dioxan-2-yl] 2,2,2-trichloroacetate (PubChem CID 2318862) has the molecular formula C8H6Cl6O6 and a molecular weight of 410.85 g/mol. Its IUPAC name is [(2R,3S)-3-(2,2,2-trichloroacetyl)oxy-1,4-dioxan-2-yl] 2,2,2-trichloroacetate.

Molecular Properties

Compound Name[(2R,3S)-3-(2,2,2-trichloroacetyl)oxy-1,4-dioxan-2-yl] 2,2,2-trichloroacetate
PubChem CID2318862
Molecular FormulaC8H6Cl6O6
Molecular Weight410.85 g/mol
Exact Mass407.83
IUPAC Name[(2R,3S)-3-(2,2,2-trichloroacetyl)oxy-1,4-dioxan-2-yl] 2,2,2-trichloroacetate
SMILESO=C(O[C@H]1OCCO[C@H]1OC(=O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C8H6Cl6O6/c9-7(10,11)5(15)19-3-4(18-2-1-17-3)20-6(16)8(12,13)14/h3-4H,1-2H2/t3-,4+
InChIKeyNURLQBNYRHCCNY-ZXZARUISSA-N
XLogP2.51
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.85
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-(2,2,2-trichloroacetyl)oxy-1,4-dioxan-2-yl] 2,2,2-trichloroacetate?
The IUPAC name of [(2R,3S)-3-(2,2,2-trichloroacetyl)oxy-1,4-dioxan-2-yl] 2,2,2-trichloroacetate (CID 2318862) is [(2R,3S)-3-(2,2,2-trichloroacetyl)oxy-1,4-dioxan-2-yl] 2,2,2-trichloroacetate.
What is the SMILES notation for [(2R,3S)-3-(2,2,2-trichloroacetyl)oxy-1,4-dioxan-2-yl] 2,2,2-trichloroacetate?
The canonical SMILES for [(2R,3S)-3-(2,2,2-trichloroacetyl)oxy-1,4-dioxan-2-yl] 2,2,2-trichloroacetate is O=C(O[C@H]1OCCO[C@H]1OC(=O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl.
What is the InChIKey of [(2R,3S)-3-(2,2,2-trichloroacetyl)oxy-1,4-dioxan-2-yl] 2,2,2-trichloroacetate?
The InChIKey is NURLQBNYRHCCNY-ZXZARUISSA-N. The full InChI is InChI=1S/C8H6Cl6O6/c9-7(10,11)5(15)19-3-4(18-2-1-17-3)20-6(16)8(12,13)14/h3-4H,1-2H2/t3-,4+.
What are the key properties of [(2R,3S)-3-(2,2,2-trichloroacetyl)oxy-1,4-dioxan-2-yl] 2,2,2-trichloroacetate?
[(2R,3S)-3-(2,2,2-trichloroacetyl)oxy-1,4-dioxan-2-yl] 2,2,2-trichloroacetate has a molecular weight of 410.85 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-(2,2,2-trichloroacetyl)oxy-1,4-dioxan-2-yl] 2,2,2-trichloroacetate is sourced from PubChem (CID 2318862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).