[(2R,3R,4R)-4,5-diacetyloxy-3-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl acetate;pyridine-3-carboxamide

C18H21F3N2O11S — CID 175227414

IUPAC[(2R,3R,4R)-4,5-diacetyloxy-3-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl acetate;pyridine-3-carboxamide
SMILESCC(=O)OC[C@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@@H]1OS(=O)(=O)C(F)(F)F.NC(=O)c1cccnc1
InChIInChI=1S/C12H15F3O10S.C6H6N2O/c1-5(16)21-4-8-9(25-26(19,20)12(13,14)15)10(22-6(2)17)11(24-8)23-7(3)18;7-6(9)5-2-1-3-8-4-5/h8-11H,4H2,1-3H3;1-4H,(H2,7,9)/t8-,9-,10-,11?;/m1./s1
InChIKeyIRLKMNWGXTZKBP-VXYQODEOSA-N
MW530.43 g/mol
LogP0.18
Rot. Bonds7

About [(2R,3R,4R)-4,5-diacetyloxy-3-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl acetate;pyridine-3-carboxamide

[(2R,3R,4R)-4,5-diacetyloxy-3-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl acetate;pyridine-3-carboxamide (PubChem CID 175227414) has the molecular formula C18H21F3N2O11S and a molecular weight of 530.43 g/mol. Its IUPAC name is [(2R,3R,4R)-4,5-diacetyloxy-3-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl acetate;pyridine-3-carboxamide.

Molecular Properties

Compound Name[(2R,3R,4R)-4,5-diacetyloxy-3-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl acetate;pyridine-3-carboxamide
PubChem CID175227414
Molecular FormulaC18H21F3N2O11S
Molecular Weight530.43 g/mol
Exact Mass530.08
IUPAC Name[(2R,3R,4R)-4,5-diacetyloxy-3-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl acetate;pyridine-3-carboxamide
SMILESCC(=O)OC[C@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@@H]1OS(=O)(=O)C(F)(F)F.NC(=O)c1cccnc1
InChIInChI=1S/C12H15F3O10S.C6H6N2O/c1-5(16)21-4-8-9(25-26(19,20)12(13,14)15)10(22-6(2)17)11(24-8)23-7(3)18;7-6(9)5-2-1-3-8-4-5/h8-11H,4H2,1-3H3;1-4H,(H2,7,9)/t8-,9-,10-,11?;/m1./s1
InChIKeyIRLKMNWGXTZKBP-VXYQODEOSA-N
XLogP0.18
TPSA187.48 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.43
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5S,6S)-3,4,6-triacetyloxy-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate;trifluoromethanesulfonic acid
CID 162197672
[(2R,3S,4S,5R,6R)-4-acetyloxy-6-methoxy-3,5-bis(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate
CID 16663872
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate
CID 70004988
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 12900809
[(2R,3R,4S,5S,6R)-5,6-diacetyloxy-2-(acetyloxymethyl)-4-benzoyloxyoxan-3-yl] benzoate
CID 11237618
pyridine-3-carboxamide;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl acetate
CID 118561886
[(2S,3R,4S,5R,6S)-6-acetyloxy-2-(acetyloxymethyl)-4,5-dibenzoyloxyoxan-3-yl] benzoate
CID 167099181
(3,5,6-triacetyloxy-4-benzoyloxan-2-yl)methyl acetate
CID 23380344
[(2R,3R,4S,5S)-3,5-dibenzoyloxy-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl benzoate
CID 98049480
[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529
[(2R,3S,4R,5R,6R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-acetyloxy-6-(pyridine-3-carbonylamino)oxan-2-yl]methyl acetate
CID 11803100

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-4,5-diacetyloxy-3-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl acetate;pyridine-3-carboxamide?
The IUPAC name of [(2R,3R,4R)-4,5-diacetyloxy-3-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl acetate;pyridine-3-carboxamide (CID 175227414) is [(2R,3R,4R)-4,5-diacetyloxy-3-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl acetate;pyridine-3-carboxamide.
What is the SMILES notation for [(2R,3R,4R)-4,5-diacetyloxy-3-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl acetate;pyridine-3-carboxamide?
The canonical SMILES for [(2R,3R,4R)-4,5-diacetyloxy-3-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl acetate;pyridine-3-carboxamide is CC(=O)OC[C@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@@H]1OS(=O)(=O)C(F)(F)F.NC(=O)c1cccnc1.
What is the InChIKey of [(2R,3R,4R)-4,5-diacetyloxy-3-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl acetate;pyridine-3-carboxamide?
The InChIKey is IRLKMNWGXTZKBP-VXYQODEOSA-N. The full InChI is InChI=1S/C12H15F3O10S.C6H6N2O/c1-5(16)21-4-8-9(25-26(19,20)12(13,14)15)10(22-6(2)17)11(24-8)23-7(3)18;7-6(9)5-2-1-3-8-4-5/h8-11H,4H2,1-3H3;1-4H,(H2,7,9)/t8-,9-,10-,11?;/m1./s1.
What are the key properties of [(2R,3R,4R)-4,5-diacetyloxy-3-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl acetate;pyridine-3-carboxamide?
[(2R,3R,4R)-4,5-diacetyloxy-3-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl acetate;pyridine-3-carboxamide has a molecular weight of 530.43 g/mol, XLogP of 0.18, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-4,5-diacetyloxy-3-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl acetate;pyridine-3-carboxamide is sourced from PubChem (CID 175227414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).