[(2R,3R,4R,5S,6R)-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate

C21H29Cl3N4O5Si — CID 11613701

IUPAC[(2R,3R,4R,5S,6R)-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
SMILES[H]/N=C(/O[C@H]1O[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N=[N+]=[N-])[C@H]1OC(=O)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C21H29Cl3N4O5Si/c1-12-15(33-34(5,6)20(2,3)4)14(27-28-26)16(18(30-12)32-19(25)21(22,23)24)31-17(29)13-10-8-7-9-11-13/h7-12,14-16,18,25H,1-6H3/b25-19+/t12-,14+,15-,16-,18-/m1/s1
InChIKeyQMMIZDYFMFRYCL-QMZNMWCBSA-N
MW551.93 g/mol
LogP6.39
Rot. Bonds6

About [(2R,3R,4R,5S,6R)-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate

[(2R,3R,4R,5S,6R)-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate (PubChem CID 11613701) has the molecular formula C21H29Cl3N4O5Si and a molecular weight of 551.93 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6R)-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
PubChem CID11613701
Molecular FormulaC21H29Cl3N4O5Si
Molecular Weight551.93 g/mol
Exact Mass550.10
IUPAC Name[(2R,3R,4R,5S,6R)-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
SMILES[H]/N=C(/O[C@H]1O[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N=[N+]=[N-])[C@H]1OC(=O)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C21H29Cl3N4O5Si/c1-12-15(33-34(5,6)20(2,3)4)14(27-28-26)16(18(30-12)32-19(25)21(22,23)24)31-17(29)13-10-8-7-9-11-13/h7-12,14-16,18,25H,1-6H3/b25-19+/t12-,14+,15-,16-,18-/m1/s1
InChIKeyQMMIZDYFMFRYCL-QMZNMWCBSA-N
XLogP6.39
TPSA126.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.93
LogP ≤ 56.39
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': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6R)-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4R,5S,6R)-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate (CID 11613701) is [(2R,3R,4R,5S,6R)-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4R,5S,6R)-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4R,5S,6R)-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate is [H]/N=C(/O[C@H]1O[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N=[N+]=[N-])[C@H]1OC(=O)c1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of [(2R,3R,4R,5S,6R)-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate?
The InChIKey is QMMIZDYFMFRYCL-QMZNMWCBSA-N. The full InChI is InChI=1S/C21H29Cl3N4O5Si/c1-12-15(33-34(5,6)20(2,3)4)14(27-28-26)16(18(30-12)32-19(25)21(22,23)24)31-17(29)13-10-8-7-9-11-13/h7-12,14-16,18,25H,1-6H3/b25-19+/t12-,14+,15-,16-,18-/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6R)-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate?
[(2R,3R,4R,5S,6R)-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate has a molecular weight of 551.93 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6R)-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate is sourced from PubChem (CID 11613701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).