[(3R,4R,5S,6R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate

C28H37Cl3N4O5Si — CID 20753331

IUPAC[(3R,4R,5S,6R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC1O[C@H](COCc2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-])C(Cl)(Cl)Cl
InChIInChI=1S/C28H37Cl3N4O5Si/c1-27(2,3)41(4,5)40-23-21(18-36-16-19-12-8-6-9-13-19)38-25(39-26(32)28(29,30)31)22(34-35-33)24(23)37-17-20-14-10-7-11-15-20/h6-15,21-25,32H,16-18H2,1-5H3/b32-26+/t21-,22-,23-,24-,25?/m1/s1
InChIKeyQEKORDJWMQGGPK-XTSHULFVSA-N
MW644.07 g/mol
LogP7.95
Rot. Bonds11

About [(3R,4R,5S,6R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate

[(3R,4R,5S,6R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate (PubChem CID 20753331) has the molecular formula C28H37Cl3N4O5Si and a molecular weight of 644.07 g/mol. Its IUPAC name is [(3R,4R,5S,6R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(3R,4R,5S,6R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate
PubChem CID20753331
Molecular FormulaC28H37Cl3N4O5Si
Molecular Weight644.07 g/mol
Exact Mass642.16
IUPAC Name[(3R,4R,5S,6R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC1O[C@H](COCc2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-])C(Cl)(Cl)Cl
InChIInChI=1S/C28H37Cl3N4O5Si/c1-27(2,3)41(4,5)40-23-21(18-36-16-19-12-8-6-9-13-19)38-25(39-26(32)28(29,30)31)22(34-35-33)24(23)37-17-20-14-10-7-11-15-20/h6-15,21-25,32H,16-18H2,1-5H3/b32-26+/t21-,22-,23-,24-,25?/m1/s1
InChIKeyQEKORDJWMQGGPK-XTSHULFVSA-N
XLogP7.95
TPSA118.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.07
LogP ≤ 57.95
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 [(3R,4R,5S,6R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(3R,4R,5S,6R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate (CID 20753331) is [(3R,4R,5S,6R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(3R,4R,5S,6R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(3R,4R,5S,6R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/OC1O[C@H](COCc2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-])C(Cl)(Cl)Cl.
What is the InChIKey of [(3R,4R,5S,6R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate?
The InChIKey is QEKORDJWMQGGPK-XTSHULFVSA-N. The full InChI is InChI=1S/C28H37Cl3N4O5Si/c1-27(2,3)41(4,5)40-23-21(18-36-16-19-12-8-6-9-13-19)38-25(39-26(32)28(29,30)31)22(34-35-33)24(23)37-17-20-14-10-7-11-15-20/h6-15,21-25,32H,16-18H2,1-5H3/b32-26+/t21-,22-,23-,24-,25?/m1/s1.
What are the key properties of [(3R,4R,5S,6R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate?
[(3R,4R,5S,6R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate has a molecular weight of 644.07 g/mol, XLogP of 7.95, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S,6R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 20753331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).