[(2S,5S)-4-azido-5-[(2S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-6-methyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate

C30H45F3N4O9Si — CID 138980834

IUPAC[(2S,5S)-4-azido-5-[(2S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-6-methyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate
SMILESCOC1C(O[Si](C)(C)C(C)(C)C)[C@H](OC)C(C)O[C@H]1O[C@@H]1C(C)O[C@@H](O/C(=N/c2ccccc2)C(F)(F)F)C(OC(C)=O)C1N=[N+]=[N-]
InChIInChI=1S/C30H45F3N4O9Si/c1-16-21(44-27-25(40-8)24(22(39-7)17(2)42-27)46-47(9,10)29(4,5)6)20(36-37-34)23(43-18(3)38)26(41-16)45-28(30(31,32)33)35-19-14-12-11-13-15-19/h11-17,20-27H,1-10H3/b35-28+/t16?,17?,20?,21-,22-,23?,24?,25?,26+,27+/m1/s1
InChIKeyOUTBAYYXZSXWDI-LJUKIIFJSA-N
MW690.79 g/mol
LogP6.20
Rot. Bonds10

About [(2S,5S)-4-azido-5-[(2S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-6-methyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate

[(2S,5S)-4-azido-5-[(2S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-6-methyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate (PubChem CID 138980834) has the molecular formula C30H45F3N4O9Si and a molecular weight of 690.79 g/mol. Its IUPAC name is [(2S,5S)-4-azido-5-[(2S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-6-methyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,5S)-4-azido-5-[(2S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-6-methyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate
PubChem CID138980834
Molecular FormulaC30H45F3N4O9Si
Molecular Weight690.79 g/mol
Exact Mass690.29
IUPAC Name[(2S,5S)-4-azido-5-[(2S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-6-methyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate
SMILESCOC1C(O[Si](C)(C)C(C)(C)C)[C@H](OC)C(C)O[C@H]1O[C@@H]1C(C)O[C@@H](O/C(=N/c2ccccc2)C(F)(F)F)C(OC(C)=O)C1N=[N+]=[N-]
InChIInChI=1S/C30H45F3N4O9Si/c1-16-21(44-27-25(40-8)24(22(39-7)17(2)42-27)46-47(9,10)29(4,5)6)20(36-37-34)23(43-18(3)38)26(41-16)45-28(30(31,32)33)35-19-14-12-11-13-15-19/h11-17,20-27H,1-10H3/b35-28+/t16?,17?,20?,21-,22-,23?,24?,25?,26+,27+/m1/s1
InChIKeyOUTBAYYXZSXWDI-LJUKIIFJSA-N
XLogP6.20
TPSA152.03 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.79
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [(2S,5S)-4-azido-5-[(2S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-6-methyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate with MolForge

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Related Compounds

[3,4-diacetyloxy-5-azido-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate
CID 73046389
[(4S)-3,4,5-triacetyloxy-6-[[(4S)-3,4,5-triacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 135023255
[(2S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-6-methyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
CID 138980835
[(2S,3S,5S)-6-[(3-azido-2-methylpropoxy)methyl]-3,4,5-tributoxyoxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
CID 89822729
[(2S,3R,5R)-5-azido-4-butoxy-6-methyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate
CID 117663796
[(2S,4S,5R)-6-[(3-azido-2-methylpropoxy)methyl]-3,4,5-tributoxyoxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
CID 117969915
[(2S,3S,5S)-6-(6-azidohexoxymethyl)-3,4,5-tributoxyoxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
CID 117969934
[(2R,3S,4S,5S,6R)-5-azido-4-hydroxy-6-methyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate
CID 118916339
[(4S,5S)-5-azido-4,6-dimethyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate
CID 118933630
[(2S,3S,4R,6S)-3-azido-4,5-dibutoxy-6-methyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
CID 124133140
[(2S,3S,5R,6S)-3-azido-4,5-dibutoxy-6-methyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
CID 124133530
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-azido-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate
CID 11663379

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-4-azido-5-[(2S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-6-methyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate?
The IUPAC name of [(2S,5S)-4-azido-5-[(2S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-6-methyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate (CID 138980834) is [(2S,5S)-4-azido-5-[(2S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-6-methyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate.
What is the SMILES notation for [(2S,5S)-4-azido-5-[(2S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-6-methyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate?
The canonical SMILES for [(2S,5S)-4-azido-5-[(2S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-6-methyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate is COC1C(O[Si](C)(C)C(C)(C)C)[C@H](OC)C(C)O[C@H]1O[C@@H]1C(C)O[C@@H](O/C(=N/c2ccccc2)C(F)(F)F)C(OC(C)=O)C1N=[N+]=[N-].
What is the InChIKey of [(2S,5S)-4-azido-5-[(2S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-6-methyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate?
The InChIKey is OUTBAYYXZSXWDI-LJUKIIFJSA-N. The full InChI is InChI=1S/C30H45F3N4O9Si/c1-16-21(44-27-25(40-8)24(22(39-7)17(2)42-27)46-47(9,10)29(4,5)6)20(36-37-34)23(43-18(3)38)26(41-16)45-28(30(31,32)33)35-19-14-12-11-13-15-19/h11-17,20-27H,1-10H3/b35-28+/t16?,17?,20?,21-,22-,23?,24?,25?,26+,27+/m1/s1.
What are the key properties of [(2S,5S)-4-azido-5-[(2S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-6-methyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate?
[(2S,5S)-4-azido-5-[(2S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-6-methyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate has a molecular weight of 690.79 g/mol, XLogP of 6.20, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-4-azido-5-[(2S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-6-methyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate is sourced from PubChem (CID 138980834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).