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

C16H20F3NO10 — CID 89000497

IUPAC[(3S,4R)-3,4,6-triacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)C(NC(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H20F3NO10/c1-6(21)26-5-10-12(27-7(2)22)13(28-8(3)23)11(14(30-10)29-9(4)24)20-15(25)16(17,18)19/h10-14H,5H2,1-4H3,(H,20,25)/t10?,11?,12-,13-,14?/m1/s1
InChIKeyXSSGVGGOUZKLAR-AJJGBRRESA-N
MW443.33 g/mol
LogP-0.25
Rot. Bonds6

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

[(3S,4R)-3,4,6-triacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate (PubChem CID 89000497) has the molecular formula C16H20F3NO10 and a molecular weight of 443.33 g/mol. Its IUPAC name is [(3S,4R)-3,4,6-triacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4R)-3,4,6-triacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
PubChem CID89000497
Molecular FormulaC16H20F3NO10
Molecular Weight443.33 g/mol
Exact Mass443.10
IUPAC Name[(3S,4R)-3,4,6-triacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)C(NC(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H20F3NO10/c1-6(21)26-5-10-12(27-7(2)22)13(28-8(3)23)11(14(30-10)29-9(4)24)20-15(25)16(17,18)19/h10-14H,5H2,1-4H3,(H,20,25)/t10?,11?,12-,13-,14?/m1/s1
InChIKeyXSSGVGGOUZKLAR-AJJGBRRESA-N
XLogP-0.25
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.33
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 10623108
[(2S,3R,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 124724036
[3,4-diacetyloxy-6-methoxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 3968415
[3,4-diacetyloxy-6-fluoro-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 4119878
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate
CID 10885505
[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-bromo-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 13192071
[(3S,4R,6R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 24802160
[(2R,3S,4R,5R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 2817447
[(2R,3R,4S,5R,6S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 26470295
[(2R,3S,4R,5S,6S)-3,4,6-triacetyloxy-5-(2-methylprop-2-enoylamino)oxan-2-yl]methyl acetate
CID 100860274
[(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(2-methylprop-2-enoylamino)oxan-2-yl]methyl acetate
CID 11908295
[(2R,3S,4R,5S)-3,4,6-triacetyloxy-5-(methoxycarbonylamino)oxan-2-yl]methyl acetate
CID 10501446

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3,4,6-triacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
The IUPAC name of [(3S,4R)-3,4,6-triacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate (CID 89000497) is [(3S,4R)-3,4,6-triacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,4R)-3,4,6-triacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,4R)-3,4,6-triacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate is CC(=O)OCC1OC(OC(C)=O)C(NC(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,4R)-3,4,6-triacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
The InChIKey is XSSGVGGOUZKLAR-AJJGBRRESA-N. The full InChI is InChI=1S/C16H20F3NO10/c1-6(21)26-5-10-12(27-7(2)22)13(28-8(3)23)11(14(30-10)29-9(4)24)20-15(25)16(17,18)19/h10-14H,5H2,1-4H3,(H,20,25)/t10?,11?,12-,13-,14?/m1/s1.
What are the key properties of [(3S,4R)-3,4,6-triacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
[(3S,4R)-3,4,6-triacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate has a molecular weight of 443.33 g/mol, XLogP of -0.25, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3,4,6-triacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 89000497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).