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

C15H20F3NO9 — CID 3968415

IUPAC[3,4-diacetyloxy-6-methoxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
SMILESCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1NC(=O)C(F)(F)F
InChIInChI=1S/C15H20F3NO9/c1-6(20)25-5-9-11(26-7(2)21)12(27-8(3)22)10(13(24-4)28-9)19-14(23)15(16,17)18/h9-13H,5H2,1-4H3,(H,19,23)
InChIKeyRODRARKLKSOSPM-UHFFFAOYSA-N
MW415.32 g/mol
LogP-0.17
Rot. Bonds6

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

[3,4-diacetyloxy-6-methoxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate (PubChem CID 3968415) has the molecular formula C15H20F3NO9 and a molecular weight of 415.32 g/mol. Its IUPAC name is [3,4-diacetyloxy-6-methoxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4-diacetyloxy-6-methoxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
PubChem CID3968415
Molecular FormulaC15H20F3NO9
Molecular Weight415.32 g/mol
Exact Mass415.11
IUPAC Name[3,4-diacetyloxy-6-methoxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
SMILESCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1NC(=O)C(F)(F)F
InChIInChI=1S/C15H20F3NO9/c1-6(20)25-5-9-11(26-7(2)21)12(27-8(3)22)10(13(24-4)28-9)19-14(23)15(16,17)18/h9-13H,5H2,1-4H3,(H,19,23)
InChIKeyRODRARKLKSOSPM-UHFFFAOYSA-N
XLogP-0.17
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.32
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4R)-3,4,6-triacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 89000497
[(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
[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-methoxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate
CID 134936451
[3,4-diacetyloxy-6-fluoro-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 4119878
[(3R,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 134833389
[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 7111644
[(2R,3R,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 1286720
[(2R,3R,4R,5R,6R,7R)-6-acetamido-3,4,5-triacetyloxy-7-methoxyoxepan-2-yl]methyl acetate
CID 102422064
[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-bromo-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 13192071
[(2R,3S,4R,5R,6S)-3,5-diacetyloxy-6-bromo-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 88773994
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate
CID 10885505

Frequently Asked Questions

What is the IUPAC name of [3,4-diacetyloxy-6-methoxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
The IUPAC name of [3,4-diacetyloxy-6-methoxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate (CID 3968415) is [3,4-diacetyloxy-6-methoxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4-diacetyloxy-6-methoxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4-diacetyloxy-6-methoxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate is COC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1NC(=O)C(F)(F)F.
What is the InChIKey of [3,4-diacetyloxy-6-methoxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
The InChIKey is RODRARKLKSOSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO9/c1-6(20)25-5-9-11(26-7(2)21)12(27-8(3)22)10(13(24-4)28-9)19-14(23)15(16,17)18/h9-13H,5H2,1-4H3,(H,19,23).
What are the key properties of [3,4-diacetyloxy-6-methoxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
[3,4-diacetyloxy-6-methoxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate has a molecular weight of 415.32 g/mol, XLogP of -0.17, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-diacetyloxy-6-methoxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 3968415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).