[(2R,3R,4R,5R,6R)-3-azido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-(2,2,2-trifluoroethoxysulfonyloxy)oxan-2-yl] 2,2,2-trichloroethanimidate

C24H24Cl3F3N4O8S — CID 102074108

IUPAC[(2R,3R,4R,5R,6R)-3-azido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-(2,2,2-trifluoroethoxysulfonyloxy)oxan-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@H]1O[C@H](COCc2ccccc2)[C@H](OS(=O)(=O)OCC(F)(F)F)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-])C(Cl)(Cl)Cl
InChIInChI=1S/C24H24Cl3F3N4O8S/c25-24(26,27)22(31)41-21-18(33-34-32)20(38-12-16-9-5-2-6-10-16)19(42-43(35,36)39-14-23(28,29)30)17(40-21)13-37-11-15-7-3-1-4-8-15/h1-10,17-21,31H,11-14H2/b31-22+/t17-,18-,19+,20-,21-/m1/s1
InChIKeyKSXIOCSDFMTLDB-WAODEKDXSA-N
MW691.90 g/mol
LogP5.77
Rot. Bonds13

About [(2R,3R,4R,5R,6R)-3-azido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-(2,2,2-trifluoroethoxysulfonyloxy)oxan-2-yl] 2,2,2-trichloroethanimidate

[(2R,3R,4R,5R,6R)-3-azido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-(2,2,2-trifluoroethoxysulfonyloxy)oxan-2-yl] 2,2,2-trichloroethanimidate (PubChem CID 102074108) has the molecular formula C24H24Cl3F3N4O8S and a molecular weight of 691.90 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-3-azido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-(2,2,2-trifluoroethoxysulfonyloxy)oxan-2-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6R)-3-azido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-(2,2,2-trifluoroethoxysulfonyloxy)oxan-2-yl] 2,2,2-trichloroethanimidate
PubChem CID102074108
Molecular FormulaC24H24Cl3F3N4O8S
Molecular Weight691.90 g/mol
Exact Mass690.03
IUPAC Name[(2R,3R,4R,5R,6R)-3-azido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-(2,2,2-trifluoroethoxysulfonyloxy)oxan-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@H]1O[C@H](COCc2ccccc2)[C@H](OS(=O)(=O)OCC(F)(F)F)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-])C(Cl)(Cl)Cl
InChIInChI=1S/C24H24Cl3F3N4O8S/c25-24(26,27)22(31)41-21-18(33-34-32)20(38-12-16-9-5-2-6-10-16)19(42-43(35,36)39-14-23(28,29)30)17(40-21)13-37-11-15-7-3-1-4-8-15/h1-10,17-21,31H,11-14H2/b31-22+/t17-,18-,19+,20-,21-/m1/s1
InChIKeyKSXIOCSDFMTLDB-WAODEKDXSA-N
XLogP5.77
TPSA162.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.90
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 [(2R,3R,4R,5R,6R)-3-azido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-(2,2,2-trifluoroethoxysulfonyloxy)oxan-2-yl] 2,2,2-trichloroethanimidate with MolForge

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Related Compounds

[(2R,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] trifluoromethanesulfonate
CID 132567064
allyl 6-azido-3,4-di-O-benzyl-2,6-dideoxy-2,2-difluoro-beta-d-arabino-hexopyranoside
CID 155804117
allyl 6-azido-2,4-di-O-benzyl-3,6-dideoxy-3,3-difluoro-beta-d-ribo-hexopyranoside
CID 155804118
[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] trifluoromethanesulfonate
CID 178341882
(4aR,7S,8aR)-7-azido-8,8-difluoro-2-phenyl-6-phenylmethoxy-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine
CID 137527179
(4aR,8aR)-7-azido-8,8-difluoro-2-phenyl-6-phenylmethoxy-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine
CID 137531410
2-azido-2-deoxy-3,4,6-tri-O-benzyl-d-glucopyranosyl trichloroacetimidate
CID 11192869
[5-Azido-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 14885466
[(2S,4aR,7R,8R,8aR)-7-azido-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-chloroacetate
CID 134878650
[7-Azido-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-chloroacetate
CID 135078566
Bn(-2)[Bn(-3)][Tf(-4)][Cl3CC(NH)(-6)]a-Man1Me
CID 11308263
Bn(-2)[Bn(-3)][Tf(-4)][Cl3CC(NH)(-6)]a-Glc1Me
CID 11445166

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-3-azido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-(2,2,2-trifluoroethoxysulfonyloxy)oxan-2-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(2R,3R,4R,5R,6R)-3-azido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-(2,2,2-trifluoroethoxysulfonyloxy)oxan-2-yl] 2,2,2-trichloroethanimidate (CID 102074108) is [(2R,3R,4R,5R,6R)-3-azido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-(2,2,2-trifluoroethoxysulfonyloxy)oxan-2-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(2R,3R,4R,5R,6R)-3-azido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-(2,2,2-trifluoroethoxysulfonyloxy)oxan-2-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(2R,3R,4R,5R,6R)-3-azido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-(2,2,2-trifluoroethoxysulfonyloxy)oxan-2-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/O[C@H]1O[C@H](COCc2ccccc2)[C@H](OS(=O)(=O)OCC(F)(F)F)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-])C(Cl)(Cl)Cl.
What is the InChIKey of [(2R,3R,4R,5R,6R)-3-azido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-(2,2,2-trifluoroethoxysulfonyloxy)oxan-2-yl] 2,2,2-trichloroethanimidate?
The InChIKey is KSXIOCSDFMTLDB-WAODEKDXSA-N. The full InChI is InChI=1S/C24H24Cl3F3N4O8S/c25-24(26,27)22(31)41-21-18(33-34-32)20(38-12-16-9-5-2-6-10-16)19(42-43(35,36)39-14-23(28,29)30)17(40-21)13-37-11-15-7-3-1-4-8-15/h1-10,17-21,31H,11-14H2/b31-22+/t17-,18-,19+,20-,21-/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6R)-3-azido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-(2,2,2-trifluoroethoxysulfonyloxy)oxan-2-yl] 2,2,2-trichloroethanimidate?
[(2R,3R,4R,5R,6R)-3-azido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-(2,2,2-trifluoroethoxysulfonyloxy)oxan-2-yl] 2,2,2-trichloroethanimidate has a molecular weight of 691.90 g/mol, XLogP of 5.77, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6R)-3-azido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-(2,2,2-trifluoroethoxysulfonyloxy)oxan-2-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 102074108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).