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

C12H15Cl3N4O6 — CID 101241637

IUPAC[(2S,3R,4S,5S,6S)-4-acetyloxy-5-azido-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](OC(C)=O)[C@@H]1N=[N+]=[N-])C(Cl)(Cl)Cl
InChIInChI=1S/C12H15Cl3N4O6/c1-4-8(23-5(2)20)9(24-6(3)21)7(18-19-17)10(22-4)25-11(16)12(13,14)15/h4,7-10,16H,1-3H3/b16-11+/t4-,7-,8+,9-,10-/m0/s1
InChIKeyQLYBVIQMCILRJU-CVRYRUKLSA-N
MW417.63 g/mol
LogP2.64
Rot. Bonds4

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

[(2S,3R,4S,5S,6S)-4-acetyloxy-5-azido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate (PubChem CID 101241637) has the molecular formula C12H15Cl3N4O6 and a molecular weight of 417.63 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6S)-4-acetyloxy-5-azido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6S)-4-acetyloxy-5-azido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
PubChem CID101241637
Molecular FormulaC12H15Cl3N4O6
Molecular Weight417.63 g/mol
Exact Mass416.01
IUPAC Name[(2S,3R,4S,5S,6S)-4-acetyloxy-5-azido-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](OC(C)=O)[C@@H]1N=[N+]=[N-])C(Cl)(Cl)Cl
InChIInChI=1S/C12H15Cl3N4O6/c1-4-8(23-5(2)20)9(24-6(3)21)7(18-19-17)10(22-4)25-11(16)12(13,14)15/h4,7-10,16H,1-3H3/b16-11+/t4-,7-,8+,9-,10-/m0/s1
InChIKeyQLYBVIQMCILRJU-CVRYRUKLSA-N
XLogP2.64
TPSA143.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.63
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4S,5R,6R)-3,5-diazido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate
CID 71661266
[(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
[(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)-5-acetyloxy-4-(2-azidoethoxy)-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 12994833
[(2R,3S,4S,5R,6R)-3,5-diazido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] benzoate
CID 71662521
[(2R,3S,4S,5R,6S)-2-acetyloxy-3,5-diazido-6-methyloxan-4-yl] acetate
CID 23249254
[(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
[(2R,3R,4S,5R,6R)-3,5-diazido-6-methyl-4-phenylmethoxyoxan-2-yl] 2,2,2-trichloroethanimidate
CID 102078124
[(2R,4R)-5-azido-2-(azidomethyl)-3,3-difluoro-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate
CID 139575446
2-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxyethyl acetate
CID 101235988
[(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 102371532

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6S)-4-acetyloxy-5-azido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4S,5S,6S)-4-acetyloxy-5-azido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate (CID 101241637) is [(2S,3R,4S,5S,6S)-4-acetyloxy-5-azido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5S,6S)-4-acetyloxy-5-azido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5S,6S)-4-acetyloxy-5-azido-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](OC(C)=O)[C@@H]1N=[N+]=[N-])C(Cl)(Cl)Cl.
What is the InChIKey of [(2S,3R,4S,5S,6S)-4-acetyloxy-5-azido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate?
The InChIKey is QLYBVIQMCILRJU-CVRYRUKLSA-N. The full InChI is InChI=1S/C12H15Cl3N4O6/c1-4-8(23-5(2)20)9(24-6(3)21)7(18-19-17)10(22-4)25-11(16)12(13,14)15/h4,7-10,16H,1-3H3/b16-11+/t4-,7-,8+,9-,10-/m0/s1.
What are the key properties of [(2S,3R,4S,5S,6S)-4-acetyloxy-5-azido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate?
[(2S,3R,4S,5S,6S)-4-acetyloxy-5-azido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate has a molecular weight of 417.63 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6S)-4-acetyloxy-5-azido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate is sourced from PubChem (CID 101241637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).