[(2S,3S,4R,5R,6R)-5-acetyloxy-6-methoxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate

C13H18F3NO7 — CID 11132051

IUPAC[(2S,3S,4R,5R,6R)-5-acetyloxy-6-methoxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
SMILESCO[C@@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@@H](NC(=O)C(F)(F)F)[C@H]1OC(C)=O
InChIInChI=1S/C13H18F3NO7/c1-5-9(23-6(2)18)8(17-12(20)13(14,15)16)10(24-7(3)19)11(21-4)22-5/h5,8-11H,1-4H3,(H,17,20)/t5-,8+,9+,10+,11+/m0/s1
InChIKeyVYOUQZKFVFFSDH-HUIORZOASA-N
MW357.28 g/mol
LogP0.29
Rot. Bonds4

About [(2S,3S,4R,5R,6R)-5-acetyloxy-6-methoxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate

[(2S,3S,4R,5R,6R)-5-acetyloxy-6-methoxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate (PubChem CID 11132051) has the molecular formula C13H18F3NO7 and a molecular weight of 357.28 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6R)-5-acetyloxy-6-methoxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6R)-5-acetyloxy-6-methoxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
PubChem CID11132051
Molecular FormulaC13H18F3NO7
Molecular Weight357.28 g/mol
Exact Mass357.10
IUPAC Name[(2S,3S,4R,5R,6R)-5-acetyloxy-6-methoxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
SMILESCO[C@@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@@H](NC(=O)C(F)(F)F)[C@H]1OC(C)=O
InChIInChI=1S/C13H18F3NO7/c1-5-9(23-6(2)18)8(17-12(20)13(14,15)16)10(24-7(3)19)11(21-4)22-5/h5,8-11H,1-4H3,(H,17,20)/t5-,8+,9+,10+,11+/m0/s1
InChIKeyVYOUQZKFVFFSDH-HUIORZOASA-N
XLogP0.29
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.28
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S,3S,4R,5R,6R)-5-acetyloxy-6-methoxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate with MolForge

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Related Compounds

N-Acetyl-beta-D-glucosamine tetraacetate
CID 99461
D-Galactopyranose, 2-(acetylamino)-2-deoxy-, 1,3,4,6-tetraacetate
CID 11710828
2-acetamido-1,3,4,6-tetra-O-acetyl-2-deoxymannopyranose
CID 127132
[(2R,3S,4R,5R)-3,4,6-triacetoxy-5-[(2,2,2-trifluoroacetyl)amino]tetrahydropyran-2-yl]methyl acetate
CID 11037598
N-(Trifluoroacetamido)daunosamine
CID 315277
Methyl N-trifluoroacetyldaunosaminide
CID 323889
Glucose, 2-deoxy-2-(fluoroacetamido)-1,3,4,6-tetra-O-acetyl-, beta-D-
CID 215218
beta-D-Galactopyranose, 2-deoxy-2-((2-fluoroacetyl)amino)-, 1,3,4,6-tetraacetate
CID 3052159
beta-D-Galactopyranose, 2-(acetylamino)-2-deoxy-, 1,3,4,6-tetraacetate
CID 6547253
Tlr4-IN-C34
CID 91691128
alpha-D-Glucopyranose, 2-(acetylamino)-2-deoxy-, 1,3,4,6-tetraacetate
CID 99515
D-Glucopyranose, 2-(acetylamino)-2-deoxy-, 1,3,4,6-tetraacetate
CID 2817447

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6R)-5-acetyloxy-6-methoxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R,5R,6R)-5-acetyloxy-6-methoxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate (CID 11132051) is [(2S,3S,4R,5R,6R)-5-acetyloxy-6-methoxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,5R,6R)-5-acetyloxy-6-methoxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5R,6R)-5-acetyloxy-6-methoxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate is CO[C@@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@@H](NC(=O)C(F)(F)F)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4R,5R,6R)-5-acetyloxy-6-methoxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate?
The InChIKey is VYOUQZKFVFFSDH-HUIORZOASA-N. The full InChI is InChI=1S/C13H18F3NO7/c1-5-9(23-6(2)18)8(17-12(20)13(14,15)16)10(24-7(3)19)11(21-4)22-5/h5,8-11H,1-4H3,(H,17,20)/t5-,8+,9+,10+,11+/m0/s1.
What are the key properties of [(2S,3S,4R,5R,6R)-5-acetyloxy-6-methoxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate?
[(2S,3S,4R,5R,6R)-5-acetyloxy-6-methoxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate has a molecular weight of 357.28 g/mol, XLogP of 0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6R)-5-acetyloxy-6-methoxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate is sourced from PubChem (CID 11132051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).