[(2R,3S,4R,5S,6R)-5-acetamido-6-acetyloxy-4-fluoro-2-methyloxan-3-yl] acetate

C12H18FNO6 — CID 156582326

IUPAC[(2R,3S,4R,5S,6R)-5-acetamido-6-acetyloxy-4-fluoro-2-methyloxan-3-yl] acetate
SMILESCC(=O)N[C@H]1[C@@H](OC(C)=O)O[C@H](C)[C@H](OC(C)=O)[C@@H]1F
InChIInChI=1S/C12H18FNO6/c1-5-11(19-7(3)16)9(13)10(14-6(2)15)12(18-5)20-8(4)17/h5,9-12H,1-4H3,(H,14,15)/t5-,9-,10-,11+,12-/m1/s1
InChIKeyDSTOBFNUIUINTB-IERLZOENSA-N
MW291.28 g/mol
LogP0.07
Rot. Bonds3

About [(2R,3S,4R,5S,6R)-5-acetamido-6-acetyloxy-4-fluoro-2-methyloxan-3-yl] acetate

[(2R,3S,4R,5S,6R)-5-acetamido-6-acetyloxy-4-fluoro-2-methyloxan-3-yl] acetate (PubChem CID 156582326) has the molecular formula C12H18FNO6 and a molecular weight of 291.28 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6R)-5-acetamido-6-acetyloxy-4-fluoro-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S,6R)-5-acetamido-6-acetyloxy-4-fluoro-2-methyloxan-3-yl] acetate
PubChem CID156582326
Molecular FormulaC12H18FNO6
Molecular Weight291.28 g/mol
Exact Mass291.11
IUPAC Name[(2R,3S,4R,5S,6R)-5-acetamido-6-acetyloxy-4-fluoro-2-methyloxan-3-yl] acetate
SMILESCC(=O)N[C@H]1[C@@H](OC(C)=O)O[C@H](C)[C@H](OC(C)=O)[C@@H]1F
InChIInChI=1S/C12H18FNO6/c1-5-11(19-7(3)16)9(13)10(14-6(2)15)12(18-5)20-8(4)17/h5,9-12H,1-4H3,(H,14,15)/t5-,9-,10-,11+,12-/m1/s1
InChIKeyDSTOBFNUIUINTB-IERLZOENSA-N
XLogP0.07
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R,3S,4R,5S,6R)-5-acetamido-6-acetyloxy-4-fluoro-2-methyloxan-3-yl] acetate with MolForge

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Related Compounds

N-Acetyl-beta-D-glucosamine tetraacetate
CID 99461
(2R,3S,4R,5R,6R)-5-acetamido-2-(acetoxymethyl)-6-(cyclohexyloxy)tetrahydro-2H-pyran-3,4-diyl diacetate
CID 11166279
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
But4ManNAc
CID 11961316
[(3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] butanoate
CID 42625287
[(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl butanoate
CID 42625288
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
[(2R,3S,4R,5S,6R)-3,4,6-triacetyloxy-5-[(2-acetyloxyacetyl)amino]oxan-2-yl]methyl acetate
CID 49864611

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6R)-5-acetamido-6-acetyloxy-4-fluoro-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2R,3S,4R,5S,6R)-5-acetamido-6-acetyloxy-4-fluoro-2-methyloxan-3-yl] acetate (CID 156582326) is [(2R,3S,4R,5S,6R)-5-acetamido-6-acetyloxy-4-fluoro-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5S,6R)-5-acetamido-6-acetyloxy-4-fluoro-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5S,6R)-5-acetamido-6-acetyloxy-4-fluoro-2-methyloxan-3-yl] acetate is CC(=O)N[C@H]1[C@@H](OC(C)=O)O[C@H](C)[C@H](OC(C)=O)[C@@H]1F.
What is the InChIKey of [(2R,3S,4R,5S,6R)-5-acetamido-6-acetyloxy-4-fluoro-2-methyloxan-3-yl] acetate?
The InChIKey is DSTOBFNUIUINTB-IERLZOENSA-N. The full InChI is InChI=1S/C12H18FNO6/c1-5-11(19-7(3)16)9(13)10(14-6(2)15)12(18-5)20-8(4)17/h5,9-12H,1-4H3,(H,14,15)/t5-,9-,10-,11+,12-/m1/s1.
What are the key properties of [(2R,3S,4R,5S,6R)-5-acetamido-6-acetyloxy-4-fluoro-2-methyloxan-3-yl] acetate?
[(2R,3S,4R,5S,6R)-5-acetamido-6-acetyloxy-4-fluoro-2-methyloxan-3-yl] acetate has a molecular weight of 291.28 g/mol, XLogP of 0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S,6R)-5-acetamido-6-acetyloxy-4-fluoro-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 156582326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).