[(3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate

C35H34F3NO5 — CID 11422081

IUPAC[(3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
SMILESC[C@@H]1OC(O/C(=N/c2ccccc2)C(F)(F)F)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C35H34F3NO5/c1-25-30(40-22-26-14-6-2-7-15-26)31(41-23-27-16-8-3-9-17-27)32(42-24-28-18-10-4-11-19-28)33(43-25)44-34(35(36,37)38)39-29-20-12-5-13-21-29/h2-21,25,30-33H,22-24H2,1H3/b39-34+/t25-,30-,31+,32-,33?/m0/s1
InChIKeyPURFXSZVCDLPEY-OXAOMIRRSA-N
MW605.65 g/mol
LogP7.80
Rot. Bonds11

About [(3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate

[(3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate (PubChem CID 11422081) has the molecular formula C35H34F3NO5 and a molecular weight of 605.65 g/mol. Its IUPAC name is [(3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate.

Molecular Properties

Compound Name[(3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
PubChem CID11422081
Molecular FormulaC35H34F3NO5
Molecular Weight605.65 g/mol
Exact Mass605.24
IUPAC Name[(3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
SMILESC[C@@H]1OC(O/C(=N/c2ccccc2)C(F)(F)F)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C35H34F3NO5/c1-25-30(40-22-26-14-6-2-7-15-26)31(41-23-27-16-8-3-9-17-27)32(42-24-28-18-10-4-11-19-28)33(43-25)44-34(35(36,37)38)39-29-20-12-5-13-21-29/h2-21,25,30-33H,22-24H2,1H3/b39-34+/t25-,30-,31+,32-,33?/m0/s1
InChIKeyPURFXSZVCDLPEY-OXAOMIRRSA-N
XLogP7.80
TPSA58.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.65
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S,4S,5R)-6-(3-azidopropoxymethyl)-4-methyl-3,5-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
CID 118332926
[(4S)-6-(azidomethoxymethyl)-4,5,5-trimethyl-3-phenylmethoxyoxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
CID 122579196
[(2S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-6-methyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
CID 138980835
(2R,4R)-2-fluoro-6-methyl-3,4,5-tris(phenylmethoxy)oxane
CID 59270262
2-methyl-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane
CID 42609162
6-methyl-2-[6-methyl-2,4,5-tris(phenylmethoxy)oxan-3-yl]oxy-5-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxyoxan-3-ol
CID 163088861
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxane-2-carboxylate
CID 98461306
(2S,3R,4S,5S,6S)-2-methoxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol
CID 10808327
3-methyl-2-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexan-1-ol
CID 118424571
(2R,3S,4S,5R,6R)-2-methyl-3,5,6-tris(phenylmethoxy)oxan-4-ol
CID 11080578
(2S,3R,4S,5S,6S)-2-methoxy-3,6-dimethyl-4,5-bis(phenylmethoxy)oxane
CID 101084326
(2R,3R,4R,5S,6S)-2,4,5-trimethoxy-6-methyl-3-phenylmethoxyoxane
CID 11500331

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate?
The IUPAC name of [(3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate (CID 11422081) is [(3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate.
What is the SMILES notation for [(3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate?
The canonical SMILES for [(3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate is C[C@@H]1OC(O/C(=N/c2ccccc2)C(F)(F)F)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate?
The InChIKey is PURFXSZVCDLPEY-OXAOMIRRSA-N. The full InChI is InChI=1S/C35H34F3NO5/c1-25-30(40-22-26-14-6-2-7-15-26)31(41-23-27-16-8-3-9-17-27)32(42-24-28-18-10-4-11-19-28)33(43-25)44-34(35(36,37)38)39-29-20-12-5-13-21-29/h2-21,25,30-33H,22-24H2,1H3/b39-34+/t25-,30-,31+,32-,33?/m0/s1.
What are the key properties of [(3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate?
[(3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate has a molecular weight of 605.65 g/mol, XLogP of 7.80, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate is sourced from PubChem (CID 11422081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).