[(2R,3S,4S,5R,6R)-3,5-diazido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] benzoate

C15H14Cl3N7O4 — CID 71662521

IUPAC[(2R,3S,4S,5R,6R)-3,5-diazido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] benzoate
SMILES[H]/N=C(/O[C@H]1O[C@H](C)[C@H](N=[N+]=[N-])[C@H](OC(=O)c2ccccc2)[C@H]1N=[N+]=[N-])C(Cl)(Cl)Cl
InChIInChI=1S/C15H14Cl3N7O4/c1-7-9(22-24-20)11(28-12(26)8-5-3-2-4-6-8)10(23-25-21)13(27-7)29-14(19)15(16,17)18/h2-7,9-11,13,19H,1H3/b19-14+/t7-,9+,10-,11+,13-/m1/s1
InChIKeyWHUOCSQYDPFIGB-AARLOVADSA-N
MW462.68 g/mol
LogP4.68
Rot. Bonds5

About [(2R,3S,4S,5R,6R)-3,5-diazido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] benzoate

[(2R,3S,4S,5R,6R)-3,5-diazido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] benzoate (PubChem CID 71662521) has the molecular formula C15H14Cl3N7O4 and a molecular weight of 462.68 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,5-diazido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,5-diazido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] benzoate
PubChem CID71662521
Molecular FormulaC15H14Cl3N7O4
Molecular Weight462.68 g/mol
Exact Mass461.02
IUPAC Name[(2R,3S,4S,5R,6R)-3,5-diazido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] benzoate
SMILES[H]/N=C(/O[C@H]1O[C@H](C)[C@H](N=[N+]=[N-])[C@H](OC(=O)c2ccccc2)[C@H]1N=[N+]=[N-])C(Cl)(Cl)Cl
InChIInChI=1S/C15H14Cl3N7O4/c1-7-9(22-24-20)11(28-12(26)8-5-3-2-4-6-8)10(23-25-21)13(27-7)29-14(19)15(16,17)18/h2-7,9-11,13,19H,1H3/b19-14+/t7-,9+,10-,11+,13-/m1/s1
InChIKeyWHUOCSQYDPFIGB-AARLOVADSA-N
XLogP4.68
TPSA166.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.68
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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,4S,5R,6R)-3,5-diazido-6-methyl-4-phenylmethoxyoxan-2-yl] 2,2,2-trichloroethanimidate
CID 102078124
[(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 10555857
[(2S,3R,4S,5S,6S)-4-acetyloxy-5-azido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 101241637
[(2S,3S,4R,5R,6S)-5-benzoyloxy-4-methoxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 102344171
[(3R,5S)-5-benzoyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 134834310
[(2S,3S,4R,5R,6S)-5-benzoyloxy-2-methyl-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 11061734
methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
CID 99652027
[(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 102371532
[(2R,3S,4S,5R,6R)-3-acetyloxy-5-azido-2-ethylsulfanyl-6-methyloxan-4-yl] benzoate
CID 54426439
[(2R,3R,4S,5R)-2-(acetyloxymethyl)-4,5-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 11411324
[(2R,3S,4R,5R)-4-acetyloxy-5-azido-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate
CID 11006380

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,5-diazido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] benzoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,5-diazido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] benzoate (CID 71662521) is [(2R,3S,4S,5R,6R)-3,5-diazido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] benzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,5-diazido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] benzoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,5-diazido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] benzoate is [H]/N=C(/O[C@H]1O[C@H](C)[C@H](N=[N+]=[N-])[C@H](OC(=O)c2ccccc2)[C@H]1N=[N+]=[N-])C(Cl)(Cl)Cl.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,5-diazido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] benzoate?
The InChIKey is WHUOCSQYDPFIGB-AARLOVADSA-N. The full InChI is InChI=1S/C15H14Cl3N7O4/c1-7-9(22-24-20)11(28-12(26)8-5-3-2-4-6-8)10(23-25-21)13(27-7)29-14(19)15(16,17)18/h2-7,9-11,13,19H,1H3/b19-14+/t7-,9+,10-,11+,13-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,5-diazido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] benzoate?
[(2R,3S,4S,5R,6R)-3,5-diazido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] benzoate has a molecular weight of 462.68 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,5-diazido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] benzoate is sourced from PubChem (CID 71662521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).