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

C12H16F3NO6 — CID 14336156

IUPAC[(2S,4S,5S,6S)-5-acetyloxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](OC(C)=O)[C@H](C)O1
InChIInChI=1S/C12H16F3NO6/c1-5-10(22-7(3)18)8(16-11(19)12(13,14)15)4-9(20-5)21-6(2)17/h5,8-10H,4H2,1-3H3,(H,16,19)/t5-,8-,9-,10+/m0/s1
InChIKeyBDDRRYOOBAMSHR-ALZOXMENSA-N
MW327.26 g/mol
LogP0.66
Rot. Bonds3

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

[(2S,4S,5S,6S)-5-acetyloxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate (PubChem CID 14336156) has the molecular formula C12H16F3NO6 and a molecular weight of 327.26 g/mol. Its IUPAC name is [(2S,4S,5S,6S)-5-acetyloxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate.

Molecular Properties

Compound Name[(2S,4S,5S,6S)-5-acetyloxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate
PubChem CID14336156
Molecular FormulaC12H16F3NO6
Molecular Weight327.26 g/mol
Exact Mass327.09
IUPAC Name[(2S,4S,5S,6S)-5-acetyloxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](OC(C)=O)[C@H](C)O1
InChIInChI=1S/C12H16F3NO6/c1-5-10(22-7(3)18)8(16-11(19)12(13,14)15)4-9(20-5)21-6(2)17/h5,8-10H,4H2,1-3H3,(H,16,19)/t5-,8-,9-,10+/m0/s1
InChIKeyBDDRRYOOBAMSHR-ALZOXMENSA-N
XLogP0.66
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5S,6S)-5-acetyloxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate?
The IUPAC name of [(2S,4S,5S,6S)-5-acetyloxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate (CID 14336156) is [(2S,4S,5S,6S)-5-acetyloxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate.
What is the SMILES notation for [(2S,4S,5S,6S)-5-acetyloxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate?
The canonical SMILES for [(2S,4S,5S,6S)-5-acetyloxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate is CC(=O)O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](OC(C)=O)[C@H](C)O1.
What is the InChIKey of [(2S,4S,5S,6S)-5-acetyloxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate?
The InChIKey is BDDRRYOOBAMSHR-ALZOXMENSA-N. The full InChI is InChI=1S/C12H16F3NO6/c1-5-10(22-7(3)18)8(16-11(19)12(13,14)15)4-9(20-5)21-6(2)17/h5,8-10H,4H2,1-3H3,(H,16,19)/t5-,8-,9-,10+/m0/s1.
What are the key properties of [(2S,4S,5S,6S)-5-acetyloxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate?
[(2S,4S,5S,6S)-5-acetyloxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate has a molecular weight of 327.26 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5S,6S)-5-acetyloxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate is sourced from PubChem (CID 14336156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).