[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate

C20H22F3NO8 — CID 10874217

IUPAC[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](C)O[C@H](O/C(=N/c2ccccc2)C(F)(F)F)[C@@H]1OC(C)=O
InChIInChI=1S/C20H22F3NO8/c1-10-15(29-11(2)25)16(30-12(3)26)17(31-13(4)27)18(28-10)32-19(20(21,22)23)24-14-8-6-5-7-9-14/h5-10,15-18H,1-4H3/b24-19+/t10-,15-,16+,17+,18+/m0/s1
InChIKeyDSNYPEWWBKDGKS-NZXZKSOISA-N
MW461.39 g/mol
LogP2.84
Rot. Bonds5

About [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate

[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate (PubChem CID 10874217) has the molecular formula C20H22F3NO8 and a molecular weight of 461.39 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate
PubChem CID10874217
Molecular FormulaC20H22F3NO8
Molecular Weight461.39 g/mol
Exact Mass461.13
IUPAC Name[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](C)O[C@H](O/C(=N/c2ccccc2)C(F)(F)F)[C@@H]1OC(C)=O
InChIInChI=1S/C20H22F3NO8/c1-10-15(29-11(2)25)16(30-12(3)26)17(31-13(4)27)18(28-10)32-19(20(21,22)23)24-14-8-6-5-7-9-14/h5-10,15-18H,1-4H3/b24-19+/t10-,15-,16+,17+,18+/m0/s1
InChIKeyDSNYPEWWBKDGKS-NZXZKSOISA-N
XLogP2.84
TPSA109.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

glucopyranosyl N-phenyltrifluoroacetimidate
CID 71254590
[3,4-diacetyloxy-5-azido-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate
CID 73046389
mannosyl N-phenyltrifluoroacetimidate
CID 134159414
[(3R,6S)-4-acetyloxy-5-iodo-2-methyl-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate
CID 134844829
[(3S,6R)-4,5-diacetyloxy-2-methyl-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate
CID 134859073
[(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
[3,4,5-triacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]sulfanyloxan-2-yl]methyl acetate
CID 135078393
[(2S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-6-methyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
CID 138980835
methyl (3S,4S,6S)-3,4,5-triacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxane-2-carboxylate
CID 71260076
[(2S,3S,5S)-6-[(azidomethyldisulfanyl)methoxymethyl]-3,4,5-tributoxyoxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
CID 89822661
[(2S,3S,5S)-6-[(3-azido-2-methylpropoxy)methyl]-3,4,5-tributoxyoxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
CID 89822729
[(2S,3S,5S)-6-[(4-azido-2,3-dimethylbutoxy)methyl]-3,4,5-tributoxyoxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
CID 89822736

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate (CID 10874217) is [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](C)O[C@H](O/C(=N/c2ccccc2)C(F)(F)F)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate?
The InChIKey is DSNYPEWWBKDGKS-NZXZKSOISA-N. The full InChI is InChI=1S/C20H22F3NO8/c1-10-15(29-11(2)25)16(30-12(3)26)17(31-13(4)27)18(28-10)32-19(20(21,22)23)24-14-8-6-5-7-9-14/h5-10,15-18H,1-4H3/b24-19+/t10-,15-,16+,17+,18+/m0/s1.
What are the key properties of [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate?
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate has a molecular weight of 461.39 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate is sourced from PubChem (CID 10874217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).