[(3R,4S,5S)-4,5-diacetyl-3-formyl-4,5,7,8-tetrahydroxy-2,6-dioxononan-3-yl] 2,2,2-trichloroethanimidate

C16H20Cl3NO10 — CID 123930665

IUPAC[(3R,4S,5S)-4,5-diacetyl-3-formyl-4,5,7,8-tetrahydroxy-2,6-dioxononan-3-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@](C=O)(C(C)=O)[C@](O)(C(C)=O)[C@](O)(C(C)=O)C(=O)C(O)C(C)O)C(Cl)(Cl)Cl
InChIInChI=1S/C16H20Cl3NO10/c1-6(22)10(26)11(27)14(28,8(3)24)15(29,9(4)25)13(5-21,7(2)23)30-12(20)16(17,18)19/h5-6,10,20,22,26,28-29H,1-4H3/b20-12+/t6?,10?,13-,14+,15-/m1/s1
InChIKeyWGSWEEIYIXZOOT-LKUUZHNJSA-N
MW492.69 g/mol
LogP-1.17
Rot. Bonds10

About [(3R,4S,5S)-4,5-diacetyl-3-formyl-4,5,7,8-tetrahydroxy-2,6-dioxononan-3-yl] 2,2,2-trichloroethanimidate

[(3R,4S,5S)-4,5-diacetyl-3-formyl-4,5,7,8-tetrahydroxy-2,6-dioxononan-3-yl] 2,2,2-trichloroethanimidate (PubChem CID 123930665) has the molecular formula C16H20Cl3NO10 and a molecular weight of 492.69 g/mol. Its IUPAC name is [(3R,4S,5S)-4,5-diacetyl-3-formyl-4,5,7,8-tetrahydroxy-2,6-dioxononan-3-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(3R,4S,5S)-4,5-diacetyl-3-formyl-4,5,7,8-tetrahydroxy-2,6-dioxononan-3-yl] 2,2,2-trichloroethanimidate
PubChem CID123930665
Molecular FormulaC16H20Cl3NO10
Molecular Weight492.69 g/mol
Exact Mass491.02
IUPAC Name[(3R,4S,5S)-4,5-diacetyl-3-formyl-4,5,7,8-tetrahydroxy-2,6-dioxononan-3-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@](C=O)(C(C)=O)[C@](O)(C(C)=O)[C@](O)(C(C)=O)C(=O)C(O)C(C)O)C(Cl)(Cl)Cl
InChIInChI=1S/C16H20Cl3NO10/c1-6(22)10(26)11(27)14(28,8(3)24)15(29,9(4)25)13(5-21,7(2)23)30-12(20)16(17,18)19/h5-6,10,20,22,26,28-29H,1-4H3/b20-12+/t6?,10?,13-,14+,15-/m1/s1
InChIKeyWGSWEEIYIXZOOT-LKUUZHNJSA-N
XLogP-1.17
TPSA199.35 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.69
LogP ≤ 5-1.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S)-4,5-diacetyl-3-formyl-4,5,7,8-tetrahydroxy-2,6-dioxononan-3-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(3R,4S,5S)-4,5-diacetyl-3-formyl-4,5,7,8-tetrahydroxy-2,6-dioxononan-3-yl] 2,2,2-trichloroethanimidate (CID 123930665) is [(3R,4S,5S)-4,5-diacetyl-3-formyl-4,5,7,8-tetrahydroxy-2,6-dioxononan-3-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(3R,4S,5S)-4,5-diacetyl-3-formyl-4,5,7,8-tetrahydroxy-2,6-dioxononan-3-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(3R,4S,5S)-4,5-diacetyl-3-formyl-4,5,7,8-tetrahydroxy-2,6-dioxononan-3-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/O[C@](C=O)(C(C)=O)[C@](O)(C(C)=O)[C@](O)(C(C)=O)C(=O)C(O)C(C)O)C(Cl)(Cl)Cl.
What is the InChIKey of [(3R,4S,5S)-4,5-diacetyl-3-formyl-4,5,7,8-tetrahydroxy-2,6-dioxononan-3-yl] 2,2,2-trichloroethanimidate?
The InChIKey is WGSWEEIYIXZOOT-LKUUZHNJSA-N. The full InChI is InChI=1S/C16H20Cl3NO10/c1-6(22)10(26)11(27)14(28,8(3)24)15(29,9(4)25)13(5-21,7(2)23)30-12(20)16(17,18)19/h5-6,10,20,22,26,28-29H,1-4H3/b20-12+/t6?,10?,13-,14+,15-/m1/s1.
What are the key properties of [(3R,4S,5S)-4,5-diacetyl-3-formyl-4,5,7,8-tetrahydroxy-2,6-dioxononan-3-yl] 2,2,2-trichloroethanimidate?
[(3R,4S,5S)-4,5-diacetyl-3-formyl-4,5,7,8-tetrahydroxy-2,6-dioxononan-3-yl] 2,2,2-trichloroethanimidate has a molecular weight of 492.69 g/mol, XLogP of -1.17, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S)-4,5-diacetyl-3-formyl-4,5,7,8-tetrahydroxy-2,6-dioxononan-3-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 123930665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).