[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate

C57H54Cl3N5O11 — CID 10102671

IUPAC[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2N=[N+]=[N-])[C@H](OCc2ccccc2)[C@H]1N1C(=O)c2ccccc2C1=O)C(Cl)(Cl)Cl
InChIInChI=1S/C57H54Cl3N5O11/c58-57(59,60)56(61)76-55-47(65-52(66)42-28-16-17-29-43(42)53(65)67)51(72-34-41-26-14-5-15-27-41)49(45(74-55)36-69-31-38-20-8-2-9-21-38)75-54-46(63-64-62)50(71-33-40-24-12-4-13-25-40)48(70-32-39-22-10-3-11-23-39)44(73-54)35-68-30-37-18-6-1-7-19-37/h1-29,44-51,54-55,61H,30-36H2/b61-56+/t44-,45-,46-,47-,48-,49-,50-,51-,54+,55+/m1/s1
InChIKeyDSZCVADYHGXSGO-PKBRRERMSA-N
MW1091.44 g/mol
LogP10.72
Rot. Bonds22

About [(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate

[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate (PubChem CID 10102671) has the molecular formula C57H54Cl3N5O11 and a molecular weight of 1091.44 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate
PubChem CID10102671
Molecular FormulaC57H54Cl3N5O11
Molecular Weight1091.44 g/mol
Exact Mass1089.29
IUPAC Name[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2N=[N+]=[N-])[C@H](OCc2ccccc2)[C@H]1N1C(=O)c2ccccc2C1=O)C(Cl)(Cl)Cl
InChIInChI=1S/C57H54Cl3N5O11/c58-57(59,60)56(61)76-55-47(65-52(66)42-28-16-17-29-43(42)53(65)67)51(72-34-41-26-14-5-15-27-41)49(45(74-55)36-69-31-38-20-8-2-9-21-38)75-54-46(63-64-62)50(71-33-40-24-12-4-13-25-40)48(70-32-39-22-10-3-11-23-39)44(73-54)35-68-30-37-18-6-1-7-19-37/h1-29,44-51,54-55,61H,30-36H2/b61-56+/t44-,45-,46-,47-,48-,49-,50-,51-,54+,55+/m1/s1
InChIKeyDSZCVADYHGXSGO-PKBRRERMSA-N
XLogP10.72
TPSA193.06 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001091.44
LogP ≤ 510.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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'}

Analyze [(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate with MolForge

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Related Compounds

[(2R,3R,4R,5S,6R)-3-azido-5-[(2S,3R,4S,5S,6S)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 146028881
[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 2-chloroacetate
CID 10327463
[(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 102371532
2-[(2S,3R,4R,5S,6R)-2-[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxycyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
CID 11468972
[(2R,3S,4R,5R,6S)-4-acetyloxy-5-azido-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl] 2-chloroacetate
CID 53342560
[(4R,5R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroacetate
CID 146030564
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-6-[(2R,3S,4R,5R,6S)-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 11216919
[(3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl] 2,2,2-trichloroethanimidate
CID 11707941
[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl] acetate
CID 132567065
[(3R,4R,5R,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-3-azido-6-methyl-5-(phenylmethoxycarbonylamino)-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxyoxan-2-yl] 2,2,2-trichloroethanimidate
CID 46201281
[(2R,3S,4R,5R)-4-acetyloxy-5-azido-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate
CID 11006380
[(2R,4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 89005937

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate (CID 10102671) is [(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/O[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2N=[N+]=[N-])[C@H](OCc2ccccc2)[C@H]1N1C(=O)c2ccccc2C1=O)C(Cl)(Cl)Cl.
What is the InChIKey of [(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate?
The InChIKey is DSZCVADYHGXSGO-PKBRRERMSA-N. The full InChI is InChI=1S/C57H54Cl3N5O11/c58-57(59,60)56(61)76-55-47(65-52(66)42-28-16-17-29-43(42)53(65)67)51(72-34-41-26-14-5-15-27-41)49(45(74-55)36-69-31-38-20-8-2-9-21-38)75-54-46(63-64-62)50(71-33-40-24-12-4-13-25-40)48(70-32-39-22-10-3-11-23-39)44(73-54)35-68-30-37-18-6-1-7-19-37/h1-29,44-51,54-55,61H,30-36H2/b61-56+/t44-,45-,46-,47-,48-,49-,50-,51-,54+,55+/m1/s1.
What are the key properties of [(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate?
[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate has a molecular weight of 1091.44 g/mol, XLogP of 10.72, 22 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 10102671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).