[(2S,3R,4S,5R,6R)-5-acetyloxy-2-(formyloxymethyl)-3-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate

C14H18Cl3NO8 — CID 126497876

IUPAC[(2S,3R,4S,5R,6R)-5-acetyloxy-2-(formyloxymethyl)-3-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate
SMILES[H]/N=C(/O[C@H]1O[C@H](COC=O)[C@@H](C)[C@H](OC(C)=O)[C@H]1OC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C14H18Cl3NO8/c1-6-9(4-22-5-19)25-12(26-13(18)14(15,16)17)11(24-8(3)21)10(6)23-7(2)20/h5-6,9-12,18H,4H2,1-3H3/b18-13+/t6-,9-,10+,11-,12-/m1/s1
InChIKeyAWNKZCNKUQPURC-IKKNDYMISA-N
MW434.66 g/mol
LogP1.75
Rot. Bonds6

About [(2S,3R,4S,5R,6R)-5-acetyloxy-2-(formyloxymethyl)-3-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate

[(2S,3R,4S,5R,6R)-5-acetyloxy-2-(formyloxymethyl)-3-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate (PubChem CID 126497876) has the molecular formula C14H18Cl3NO8 and a molecular weight of 434.66 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-5-acetyloxy-2-(formyloxymethyl)-3-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-5-acetyloxy-2-(formyloxymethyl)-3-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate
PubChem CID126497876
Molecular FormulaC14H18Cl3NO8
Molecular Weight434.66 g/mol
Exact Mass433.01
IUPAC Name[(2S,3R,4S,5R,6R)-5-acetyloxy-2-(formyloxymethyl)-3-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate
SMILES[H]/N=C(/O[C@H]1O[C@H](COC=O)[C@@H](C)[C@H](OC(C)=O)[C@H]1OC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C14H18Cl3NO8/c1-6-9(4-22-5-19)25-12(26-13(18)14(15,16)17)11(24-8(3)21)10(6)23-7(2)20/h5-6,9-12,18H,4H2,1-3H3/b18-13+/t6-,9-,10+,11-,12-/m1/s1
InChIKeyAWNKZCNKUQPURC-IKKNDYMISA-N
XLogP1.75
TPSA121.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.66
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4S,6S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 158289100
[(3S,5S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 122532655
[(2R,3R,4S,5S)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 11363879
[(2R,6S)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 154717708
[(3R,5S,6S)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 122546293
[(2S,3S,4S,5R)-4,5-diacetyloxy-2-(chloromethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 67729122
[(2R,4S,5R)-2-[[(3R,4S,6S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 58473199
[(3R,4S,6R)-5-acetyloxy-4-[(2R,4S,5S)-3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-[(2R,4S,5S)-6-ethyl-4,5-dimethyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-3-methyloxan-2-yl]methyl acetate
CID 69031499
[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 11729771
[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 14216865
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-methoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 15705267
[(2S,3S,6R)-5-acetyloxy-3-[(2R,4S,5R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 89115405

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-5-acetyloxy-2-(formyloxymethyl)-3-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate?
The IUPAC name of [(2S,3R,4S,5R,6R)-5-acetyloxy-2-(formyloxymethyl)-3-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate (CID 126497876) is [(2S,3R,4S,5R,6R)-5-acetyloxy-2-(formyloxymethyl)-3-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-5-acetyloxy-2-(formyloxymethyl)-3-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-5-acetyloxy-2-(formyloxymethyl)-3-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate is [H]/N=C(/O[C@H]1O[C@H](COC=O)[C@@H](C)[C@H](OC(C)=O)[C@H]1OC(C)=O)C(Cl)(Cl)Cl.
What is the InChIKey of [(2S,3R,4S,5R,6R)-5-acetyloxy-2-(formyloxymethyl)-3-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate?
The InChIKey is AWNKZCNKUQPURC-IKKNDYMISA-N. The full InChI is InChI=1S/C14H18Cl3NO8/c1-6-9(4-22-5-19)25-12(26-13(18)14(15,16)17)11(24-8(3)21)10(6)23-7(2)20/h5-6,9-12,18H,4H2,1-3H3/b18-13+/t6-,9-,10+,11-,12-/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-5-acetyloxy-2-(formyloxymethyl)-3-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate?
[(2S,3R,4S,5R,6R)-5-acetyloxy-2-(formyloxymethyl)-3-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate has a molecular weight of 434.66 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-5-acetyloxy-2-(formyloxymethyl)-3-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate is sourced from PubChem (CID 126497876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).