[(2S,3R,4S,5S,6S)-5-[tert-butyl(diphenyl)silyl]oxy-3,4-dimethoxy-6-methyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate

C32H38F3NO5Si — CID 166445602

IUPAC[(2S,3R,4S,5S,6S)-5-[tert-butyl(diphenyl)silyl]oxy-3,4-dimethoxy-6-methyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
SMILESCO[C@@H]1[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](C)O[C@@H](O/C(=N/c2ccccc2)C(F)(F)F)[C@@H]1OC
InChIInChI=1S/C32H38F3NO5Si/c1-22-26(41-42(31(2,3)4,24-18-12-8-13-19-24)25-20-14-9-15-21-25)27(37-5)28(38-6)29(39-22)40-30(32(33,34)35)36-23-16-10-7-11-17-23/h7-22,26-29H,1-6H3/b36-30+/t22-,26-,27+,28+,29-/m0/s1
InChIKeyFUMGBVQJRKSWLR-COCSLXGWSA-N
MW601.74 g/mol
LogP6.02
Rot. Bonds8

About [(2S,3R,4S,5S,6S)-5-[tert-butyl(diphenyl)silyl]oxy-3,4-dimethoxy-6-methyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate

[(2S,3R,4S,5S,6S)-5-[tert-butyl(diphenyl)silyl]oxy-3,4-dimethoxy-6-methyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate (PubChem CID 166445602) has the molecular formula C32H38F3NO5Si and a molecular weight of 601.74 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6S)-5-[tert-butyl(diphenyl)silyl]oxy-3,4-dimethoxy-6-methyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6S)-5-[tert-butyl(diphenyl)silyl]oxy-3,4-dimethoxy-6-methyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
PubChem CID166445602
Molecular FormulaC32H38F3NO5Si
Molecular Weight601.74 g/mol
Exact Mass601.25
IUPAC Name[(2S,3R,4S,5S,6S)-5-[tert-butyl(diphenyl)silyl]oxy-3,4-dimethoxy-6-methyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
SMILESCO[C@@H]1[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](C)O[C@@H](O/C(=N/c2ccccc2)C(F)(F)F)[C@@H]1OC
InChIInChI=1S/C32H38F3NO5Si/c1-22-26(41-42(31(2,3)4,24-18-12-8-13-19-24)25-20-14-9-15-21-25)27(37-5)28(38-6)29(39-22)40-30(32(33,34)35)36-23-16-10-7-11-17-23/h7-22,26-29H,1-6H3/b36-30+/t22-,26-,27+,28+,29-/m0/s1
InChIKeyFUMGBVQJRKSWLR-COCSLXGWSA-N
XLogP6.02
TPSA58.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.74
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[(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-(6-azidohexoxymethyl)-3,4,5-tributoxyoxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
CID 117969934
[(2R,3R,4S,5R)-4,5-diacetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate
CID 11767117
[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2-methyl-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate
CID 54756540
[(4aR,7R,8S,8aS)-2,2-ditert-butyl-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl] 2,2,2-trifluoro-N-phenylethanimidate
CID 56647004
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 132554730

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6S)-5-[tert-butyl(diphenyl)silyl]oxy-3,4-dimethoxy-6-methyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate?
The IUPAC name of [(2S,3R,4S,5S,6S)-5-[tert-butyl(diphenyl)silyl]oxy-3,4-dimethoxy-6-methyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate (CID 166445602) is [(2S,3R,4S,5S,6S)-5-[tert-butyl(diphenyl)silyl]oxy-3,4-dimethoxy-6-methyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate.
What is the SMILES notation for [(2S,3R,4S,5S,6S)-5-[tert-butyl(diphenyl)silyl]oxy-3,4-dimethoxy-6-methyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate?
The canonical SMILES for [(2S,3R,4S,5S,6S)-5-[tert-butyl(diphenyl)silyl]oxy-3,4-dimethoxy-6-methyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate is CO[C@@H]1[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](C)O[C@@H](O/C(=N/c2ccccc2)C(F)(F)F)[C@@H]1OC.
What is the InChIKey of [(2S,3R,4S,5S,6S)-5-[tert-butyl(diphenyl)silyl]oxy-3,4-dimethoxy-6-methyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate?
The InChIKey is FUMGBVQJRKSWLR-COCSLXGWSA-N. The full InChI is InChI=1S/C32H38F3NO5Si/c1-22-26(41-42(31(2,3)4,24-18-12-8-13-19-24)25-20-14-9-15-21-25)27(37-5)28(38-6)29(39-22)40-30(32(33,34)35)36-23-16-10-7-11-17-23/h7-22,26-29H,1-6H3/b36-30+/t22-,26-,27+,28+,29-/m0/s1.
What are the key properties of [(2S,3R,4S,5S,6S)-5-[tert-butyl(diphenyl)silyl]oxy-3,4-dimethoxy-6-methyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate?
[(2S,3R,4S,5S,6S)-5-[tert-butyl(diphenyl)silyl]oxy-3,4-dimethoxy-6-methyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate has a molecular weight of 601.74 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6S)-5-[tert-butyl(diphenyl)silyl]oxy-3,4-dimethoxy-6-methyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate is sourced from PubChem (CID 166445602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).