[(2R,3S,4S,5R,6R)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-4-yl] acetate

C15H22F3NO9 — CID 101205164

IUPAC[(2R,3S,4S,5R,6R)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OCCCNC(=O)C(F)(F)F)O[C@H](CO)[C@H](O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H22F3NO9/c1-7(21)26-11-10(23)9(6-20)28-13(12(11)27-8(2)22)25-5-3-4-19-14(24)15(16,17)18/h9-13,20,23H,3-6H2,1-2H3,(H,19,24)/t9-,10+,11+,12-,13-/m1/s1
InChIKeyVSPZXRHRRBNIAZ-KSSYENDESA-N
MW417.33 g/mol
LogP-0.99
Rot. Bonds8

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

[(2R,3S,4S,5R,6R)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-4-yl] acetate (PubChem CID 101205164) has the molecular formula C15H22F3NO9 and a molecular weight of 417.33 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-4-yl] acetate
PubChem CID101205164
Molecular FormulaC15H22F3NO9
Molecular Weight417.33 g/mol
Exact Mass417.12
IUPAC Name[(2R,3S,4S,5R,6R)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OCCCNC(=O)C(F)(F)F)O[C@H](CO)[C@H](O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H22F3NO9/c1-7(21)26-11-10(23)9(6-20)28-13(12(11)27-8(2)22)25-5-3-4-19-14(24)15(16,17)18/h9-13,20,23H,3-6H2,1-2H3,(H,19,24)/t9-,10+,11+,12-,13-/m1/s1
InChIKeyVSPZXRHRRBNIAZ-KSSYENDESA-N
XLogP-0.99
TPSA140.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 5-0.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

N-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide
CID 101205167
[(3R,4S,5R,6R)-2,3-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 70122725
[(3S,4R,5R,6R)-2-acetyloxy-4-butoxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 118900715
[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] acetate
CID 11140408
[(3R,4S,5R,6R)-2-acetyloxy-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-3-yl] acetate
CID 146660249
[(2R,3R,4S,5S,6R)-3-acetyloxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 56627042
sodium [(2S,3R,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-5-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl] [(2R,3S,4R,5S,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] phosphate
CID 23669194
N-[3-[(2R,3R,4R,5S,6S)-3-[(2R,3R,4S,5R,6R)-5-[(2S,3S,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide
CID 11815187
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate
CID 14859665
[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]oxan-2-yl]methyl acetate
CID 122218195
(2R,3R,4S,5S)-4,5-dibutoxy-2-(hydroxymethyl)oxolan-3-ol
CID 71286385
[(2R,4S,5S)-4,5-dihydroxy-2-[[(3S,4S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-6-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] acetate
CID 156595905

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-4-yl] acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-4-yl] acetate (CID 101205164) is [(2R,3S,4S,5R,6R)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-4-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-4-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-4-yl] acetate is CC(=O)O[C@H]1[C@H](OCCCNC(=O)C(F)(F)F)O[C@H](CO)[C@H](O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-4-yl] acetate?
The InChIKey is VSPZXRHRRBNIAZ-KSSYENDESA-N. The full InChI is InChI=1S/C15H22F3NO9/c1-7(21)26-11-10(23)9(6-20)28-13(12(11)27-8(2)22)25-5-3-4-19-14(24)15(16,17)18/h9-13,20,23H,3-6H2,1-2H3,(H,19,24)/t9-,10+,11+,12-,13-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-4-yl] acetate?
[(2R,3S,4S,5R,6R)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-4-yl] acetate has a molecular weight of 417.33 g/mol, XLogP of -0.99, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-4-yl] acetate is sourced from PubChem (CID 101205164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).