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

C18H21F3N2O11S — CID 118559056

IUPAC[(2R,3R,4R)-4,5-diacetyloxy-2-(trifluoromethylsulfonyloxymethyl)oxolan-3-yl] acetate;pyridine-3-carboxamide
SMILESCC(=O)OC1O[C@H](COS(=O)(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@H]1OC(C)=O.NC(=O)c1cccnc1
InChIInChI=1S/C12H15F3O10S.C6H6N2O/c1-5(16)22-9-8(4-21-26(19,20)12(13,14)15)25-11(24-7(3)18)10(9)23-6(2)17;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
InChIKeyKCNSMUBFCGPWCG-VXYQODEOSA-N
MW530.43 g/mol
LogP0.18
Rot. Bonds7

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

[(2R,3R,4R)-4,5-diacetyloxy-2-(trifluoromethylsulfonyloxymethyl)oxolan-3-yl] acetate;pyridine-3-carboxamide (PubChem CID 118559056) has the molecular formula C18H21F3N2O11S and a molecular weight of 530.43 g/mol. Its IUPAC name is [(2R,3R,4R)-4,5-diacetyloxy-2-(trifluoromethylsulfonyloxymethyl)oxolan-3-yl] acetate;pyridine-3-carboxamide.

Molecular Properties

Compound Name[(2R,3R,4R)-4,5-diacetyloxy-2-(trifluoromethylsulfonyloxymethyl)oxolan-3-yl] acetate;pyridine-3-carboxamide
PubChem CID118559056
Molecular FormulaC18H21F3N2O11S
Molecular Weight530.43 g/mol
Exact Mass530.08
IUPAC Name[(2R,3R,4R)-4,5-diacetyloxy-2-(trifluoromethylsulfonyloxymethyl)oxolan-3-yl] acetate;pyridine-3-carboxamide
SMILESCC(=O)OC1O[C@H](COS(=O)(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@H]1OC(C)=O.NC(=O)c1cccnc1
InChIInChI=1S/C12H15F3O10S.C6H6N2O/c1-5(16)22-9-8(4-21-26(19,20)12(13,14)15)25-11(24-7(3)18)10(9)23-6(2)17;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
InChIKeyKCNSMUBFCGPWCG-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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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-4,5-diacetyloxy-2-(trifluoromethylsulfonyloxymethyl)oxolan-3-yl] acetate;pyridine-3-carboxamide?
The IUPAC name of [(2R,3R,4R)-4,5-diacetyloxy-2-(trifluoromethylsulfonyloxymethyl)oxolan-3-yl] acetate;pyridine-3-carboxamide (CID 118559056) is [(2R,3R,4R)-4,5-diacetyloxy-2-(trifluoromethylsulfonyloxymethyl)oxolan-3-yl] acetate;pyridine-3-carboxamide.
What is the SMILES notation for [(2R,3R,4R)-4,5-diacetyloxy-2-(trifluoromethylsulfonyloxymethyl)oxolan-3-yl] acetate;pyridine-3-carboxamide?
The canonical SMILES for [(2R,3R,4R)-4,5-diacetyloxy-2-(trifluoromethylsulfonyloxymethyl)oxolan-3-yl] acetate;pyridine-3-carboxamide is CC(=O)OC1O[C@H](COS(=O)(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@H]1OC(C)=O.NC(=O)c1cccnc1.
What is the InChIKey of [(2R,3R,4R)-4,5-diacetyloxy-2-(trifluoromethylsulfonyloxymethyl)oxolan-3-yl] acetate;pyridine-3-carboxamide?
The InChIKey is KCNSMUBFCGPWCG-VXYQODEOSA-N. The full InChI is InChI=1S/C12H15F3O10S.C6H6N2O/c1-5(16)22-9-8(4-21-26(19,20)12(13,14)15)25-11(24-7(3)18)10(9)23-6(2)17;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-2-(trifluoromethylsulfonyloxymethyl)oxolan-3-yl] acetate;pyridine-3-carboxamide?
[(2R,3R,4R)-4,5-diacetyloxy-2-(trifluoromethylsulfonyloxymethyl)oxolan-3-yl] 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-2-(trifluoromethylsulfonyloxymethyl)oxolan-3-yl] acetate;pyridine-3-carboxamide is sourced from PubChem (CID 118559056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).