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

C15H18F3NO10 — CID 97302312

IUPAC[(2R,3S,4R,5R,6S)-2,3,6-triacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(=O)C(F)(F)F
InChIInChI=1S/C15H18F3NO10/c1-5(20)25-10-9(19-14(24)15(16,17)18)12(27-7(3)22)29-13(28-8(4)23)11(10)26-6(2)21/h9-13H,1-4H3,(H,19,24)/t9-,10-,11+,12-,13+/m1/s1
InChIKeyQPRBEZGWUGSTSQ-LBELIVKGSA-N
MW429.30 g/mol
LogP-0.29
Rot. Bonds5

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

[(2R,3S,4R,5R,6S)-2,3,6-triacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] acetate (PubChem CID 97302312) has the molecular formula C15H18F3NO10 and a molecular weight of 429.30 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-2,3,6-triacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-2,3,6-triacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] acetate
PubChem CID97302312
Molecular FormulaC15H18F3NO10
Molecular Weight429.30 g/mol
Exact Mass429.09
IUPAC Name[(2R,3S,4R,5R,6S)-2,3,6-triacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(=O)C(F)(F)F
InChIInChI=1S/C15H18F3NO10/c1-5(20)25-10-9(19-14(24)15(16,17)18)12(27-7(3)22)29-13(28-8(4)23)11(10)26-6(2)21/h9-13H,1-4H3,(H,19,24)/t9-,10-,11+,12-,13+/m1/s1
InChIKeyQPRBEZGWUGSTSQ-LBELIVKGSA-N
XLogP-0.29
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.30
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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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
[3,4-diacetyloxy-6-methoxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 3968415
[(2S,5S)-2,3,5,6-tetraacetyloxyoxan-4-yl] acetate
CID 134940268
[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
[(2R,3S,4R,5R,6S)-3,5-diacetyloxy-6-bromo-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 88773994
[(2S,3R,4R,6S)-6-hydroxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
CID 15143831
[(2R,3S,4R,5R,6R)-3-acetyloxy-6-deuterio-4,6-dihydroxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 175801145
[(3S,5R,6S)-2,3,6-triacetyloxy-5-aminooxan-4-yl] acetate
CID 66524143

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-2,3,6-triacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-2,3,6-triacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] acetate (CID 97302312) is [(2R,3S,4R,5R,6S)-2,3,6-triacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-2,3,6-triacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-2,3,6-triacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] acetate is CC(=O)O[C@@H]1O[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(=O)C(F)(F)F.
What is the InChIKey of [(2R,3S,4R,5R,6S)-2,3,6-triacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] acetate?
The InChIKey is QPRBEZGWUGSTSQ-LBELIVKGSA-N. The full InChI is InChI=1S/C15H18F3NO10/c1-5(20)25-10-9(19-14(24)15(16,17)18)12(27-7(3)22)29-13(28-8(4)23)11(10)26-6(2)21/h9-13H,1-4H3,(H,19,24)/t9-,10-,11+,12-,13+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-2,3,6-triacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] acetate?
[(2R,3S,4R,5R,6S)-2,3,6-triacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] acetate has a molecular weight of 429.30 g/mol, XLogP of -0.29, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-2,3,6-triacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] acetate is sourced from PubChem (CID 97302312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).