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

C23H33Cl3N4O6Si — CID 72813671

IUPAC[5-azido-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
SMILES[H]/N=C(/OC1OC(COC(C)=O)C(O[Si](C)(C)C(C)(C)C)C(OCc2ccccc2)C1N=[N+]=[N-])C(Cl)(Cl)Cl
InChIInChI=1S/C23H33Cl3N4O6Si/c1-14(31)32-13-16-18(36-37(5,6)22(2,3)4)19(33-12-15-10-8-7-9-11-15)17(29-30-28)20(34-16)35-21(27)23(24,25)26/h7-11,16-20,27H,12-13H2,1-6H3/b27-21+
InChIKeyIGZILOSORITVLF-SZXQPVLSSA-N
MW595.98 g/mol
LogP6.29
Rot. Bonds9

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

[5-azido-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (PubChem CID 72813671) has the molecular formula C23H33Cl3N4O6Si and a molecular weight of 595.98 g/mol. Its IUPAC name is [5-azido-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-azido-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
PubChem CID72813671
Molecular FormulaC23H33Cl3N4O6Si
Molecular Weight595.98 g/mol
Exact Mass594.12
IUPAC Name[5-azido-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
SMILES[H]/N=C(/OC1OC(COC(C)=O)C(O[Si](C)(C)C(C)(C)C)C(OCc2ccccc2)C1N=[N+]=[N-])C(Cl)(Cl)Cl
InChIInChI=1S/C23H33Cl3N4O6Si/c1-14(31)32-13-16-18(36-37(5,6)22(2,3)4)19(33-12-15-10-8-7-9-11-15)17(29-30-28)20(34-16)35-21(27)23(24,25)26/h7-11,16-20,27H,12-13H2,1-6H3/b27-21+
InChIKeyIGZILOSORITVLF-SZXQPVLSSA-N
XLogP6.29
TPSA135.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.98
LogP ≤ 56.29
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': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-azido-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The IUPAC name of [5-azido-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (CID 72813671) is [5-azido-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [5-azido-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [5-azido-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate is [H]/N=C(/OC1OC(COC(C)=O)C(O[Si](C)(C)C(C)(C)C)C(OCc2ccccc2)C1N=[N+]=[N-])C(Cl)(Cl)Cl.
What is the InChIKey of [5-azido-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The InChIKey is IGZILOSORITVLF-SZXQPVLSSA-N. The full InChI is InChI=1S/C23H33Cl3N4O6Si/c1-14(31)32-13-16-18(36-37(5,6)22(2,3)4)19(33-12-15-10-8-7-9-11-15)17(29-30-28)20(34-16)35-21(27)23(24,25)26/h7-11,16-20,27H,12-13H2,1-6H3/b27-21+.
What are the key properties of [5-azido-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
[5-azido-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate has a molecular weight of 595.98 g/mol, XLogP of 6.29, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-azido-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 72813671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).