[(2R,3R,4R,5R,6R)-3,4-bis(phenylmethoxy)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate

C38H34F6N2O6 — CID 102430424

IUPAC[(2R,3R,4R,5R,6R)-3,4-bis(phenylmethoxy)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](O/C(=N/c2ccccc2)C(F)(F)F)[C@H](/N=C/c2ccccc2C(F)(F)F)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C38H34F6N2O6/c1-25(47)48-24-31-33(49-22-26-13-5-2-6-14-26)34(50-23-27-15-7-3-8-16-27)32(45-21-28-17-11-12-20-30(28)37(39,40)41)35(51-31)52-36(38(42,43)44)46-29-18-9-4-10-19-29/h2-21,31-35H,22-24H2,1H3/b45-21+,46-36+/t31-,32-,33+,34-,35-/m1/s1
InChIKeyVMVVFQGRTSUOPC-XXZWXNAMSA-N
MW728.69 g/mol
LogP8.26
Rot. Bonds12

About [(2R,3R,4R,5R,6R)-3,4-bis(phenylmethoxy)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6R)-3,4-bis(phenylmethoxy)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate (PubChem CID 102430424) has the molecular formula C38H34F6N2O6 and a molecular weight of 728.69 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-3,4-bis(phenylmethoxy)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6R)-3,4-bis(phenylmethoxy)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate
PubChem CID102430424
Molecular FormulaC38H34F6N2O6
Molecular Weight728.69 g/mol
Exact Mass728.23
IUPAC Name[(2R,3R,4R,5R,6R)-3,4-bis(phenylmethoxy)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](O/C(=N/c2ccccc2)C(F)(F)F)[C@H](/N=C/c2ccccc2C(F)(F)F)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C38H34F6N2O6/c1-25(47)48-24-31-33(49-22-26-13-5-2-6-14-26)34(50-23-27-15-7-3-8-16-27)32(45-21-28-17-11-12-20-30(28)37(39,40)41)35(51-31)52-36(38(42,43)44)46-29-18-9-4-10-19-29/h2-21,31-35H,22-24H2,1H3/b45-21+,46-36+/t31-,32-,33+,34-,35-/m1/s1
InChIKeyVMVVFQGRTSUOPC-XXZWXNAMSA-N
XLogP8.26
TPSA87.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.69
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R,6R)-3,4-bis(phenylmethoxy)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate
CID 102430423
[(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]oxy-5-phenylmethoxy-2-[2-(trifluoromethyl)phenyl]sulfanyloxan-3-yl] benzoate
CID 71500108
[(2R,3S,4R,5R)-5-azido-3-(4-oxopentanoyloxy)-4-phenylmethoxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl benzoate
CID 71813913
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-azido-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate
CID 54576818
[(2R,3R,4R,5S)-5-acetyloxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate
CID 134882849
[(2R,3S,4S,5R,6R)-6-acetyloxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 12900869
[(2S,3R,4S,5S,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 91699912
[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-hydroxyphenyl)methylideneamino]oxan-2-yl]methyl acetate
CID 136867113
[(2R,3R,4S,5R)-4,6-diacetyloxy-5-fluoro-3-phenylmethoxyoxan-2-yl]methyl acetate
CID 71739404
[(3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
CID 11422081
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-(4-methylphenyl)sulfanyl-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate
CID 71499553
[(2R,3S,4R,5R)-6-acetyloxy-5-azido-4-phenylmethoxy-3-prop-2-enoxyoxan-2-yl]methyl acetate
CID 102245198

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-3,4-bis(phenylmethoxy)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R,6R)-3,4-bis(phenylmethoxy)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate (CID 102430424) is [(2R,3R,4R,5R,6R)-3,4-bis(phenylmethoxy)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6R)-3,4-bis(phenylmethoxy)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R,6R)-3,4-bis(phenylmethoxy)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](O/C(=N/c2ccccc2)C(F)(F)F)[C@H](/N=C/c2ccccc2C(F)(F)F)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R,6R)-3,4-bis(phenylmethoxy)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate?
The InChIKey is VMVVFQGRTSUOPC-XXZWXNAMSA-N. The full InChI is InChI=1S/C38H34F6N2O6/c1-25(47)48-24-31-33(49-22-26-13-5-2-6-14-26)34(50-23-27-15-7-3-8-16-27)32(45-21-28-17-11-12-20-30(28)37(39,40)41)35(51-31)52-36(38(42,43)44)46-29-18-9-4-10-19-29/h2-21,31-35H,22-24H2,1H3/b45-21+,46-36+/t31-,32-,33+,34-,35-/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6R)-3,4-bis(phenylmethoxy)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate?
[(2R,3R,4R,5R,6R)-3,4-bis(phenylmethoxy)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate has a molecular weight of 728.69 g/mol, XLogP of 8.26, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6R)-3,4-bis(phenylmethoxy)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 102430424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).