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

C14H19Cl3N4O7 — CID 12994833

IUPAC[(2R,3R,4S,5R,6R)-5-acetyloxy-4-(2-azidoethoxy)-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
SMILES[H]/N=C(/O[C@H]1O[C@H](C)[C@@H](OC(C)=O)[C@H](OCCN=[N+]=[N-])[C@H]1OC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C14H19Cl3N4O7/c1-6-9(26-7(2)22)10(24-5-4-20-21-19)11(27-8(3)23)12(25-6)28-13(18)14(15,16)17/h6,9-12,18H,4-5H2,1-3H3/b18-13+/t6-,9-,10+,11-,12-/m1/s1
InChIKeyJGMSUZIKFGOTMJ-IKKNDYMISA-N
MW461.69 g/mol
LogP2.65
Rot. Bonds7

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

[(2R,3R,4S,5R,6R)-5-acetyloxy-4-(2-azidoethoxy)-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate (PubChem CID 12994833) has the molecular formula C14H19Cl3N4O7 and a molecular weight of 461.69 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-5-acetyloxy-4-(2-azidoethoxy)-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-5-acetyloxy-4-(2-azidoethoxy)-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
PubChem CID12994833
Molecular FormulaC14H19Cl3N4O7
Molecular Weight461.69 g/mol
Exact Mass460.03
IUPAC Name[(2R,3R,4S,5R,6R)-5-acetyloxy-4-(2-azidoethoxy)-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
SMILES[H]/N=C(/O[C@H]1O[C@H](C)[C@@H](OC(C)=O)[C@H](OCCN=[N+]=[N-])[C@H]1OC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C14H19Cl3N4O7/c1-6-9(26-7(2)22)10(24-5-4-20-21-19)11(27-8(3)23)12(25-6)28-13(18)14(15,16)17/h6,9-12,18H,4-5H2,1-3H3/b18-13+/t6-,9-,10+,11-,12-/m1/s1
InChIKeyJGMSUZIKFGOTMJ-IKKNDYMISA-N
XLogP2.65
TPSA152.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.69
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxyethyl acetate
CID 101235988
[(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
[(2S,3R,4S,5S,6S)-4-acetyloxy-5-azido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 101241637
[(2R,3S,4S,5R,6R)-3,5-diazido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate
CID 71661266
[(2S,3R,4R,5S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 11283076
[(2R,3R,4R,5S,6R)-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 14081765
[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-5-[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-methyl-3-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 102389814
[(3R,4R,5S,6S)-4-methoxy-6-methyl-5-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 11113204
[(2R,3R,4S,5R,6R)-6-methyl-5-phenylmethoxy-4-prop-2-enoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 10906967
[(2R,3R,4S,5R,6S)-4-[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-iodo-6-methyloxan-2-yl]oxy-5-iodo-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 11388715
[(2S,5S)-5-acetyloxy-6-methyl-4-[(2S,5S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 134972498

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-5-acetyloxy-4-(2-azidoethoxy)-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-5-acetyloxy-4-(2-azidoethoxy)-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate (CID 12994833) is [(2R,3R,4S,5R,6R)-5-acetyloxy-4-(2-azidoethoxy)-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-5-acetyloxy-4-(2-azidoethoxy)-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-5-acetyloxy-4-(2-azidoethoxy)-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate is [H]/N=C(/O[C@H]1O[C@H](C)[C@@H](OC(C)=O)[C@H](OCCN=[N+]=[N-])[C@H]1OC(C)=O)C(Cl)(Cl)Cl.
What is the InChIKey of [(2R,3R,4S,5R,6R)-5-acetyloxy-4-(2-azidoethoxy)-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate?
The InChIKey is JGMSUZIKFGOTMJ-IKKNDYMISA-N. The full InChI is InChI=1S/C14H19Cl3N4O7/c1-6-9(26-7(2)22)10(24-5-4-20-21-19)11(27-8(3)23)12(25-6)28-13(18)14(15,16)17/h6,9-12,18H,4-5H2,1-3H3/b18-13+/t6-,9-,10+,11-,12-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-5-acetyloxy-4-(2-azidoethoxy)-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate?
[(2R,3R,4S,5R,6R)-5-acetyloxy-4-(2-azidoethoxy)-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate has a molecular weight of 461.69 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-5-acetyloxy-4-(2-azidoethoxy)-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate is sourced from PubChem (CID 12994833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).