[(3aR,5R,6R,6aR)-5-[(1R)-1-azido-2-(trifluoromethylsulfonyloxy)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate

C17H18F3N3O8S — CID 134881088

IUPAC[(3aR,5R,6R,6aR)-5-[(1R)-1-azido-2-(trifluoromethylsulfonyloxy)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
SMILESCC1(C)O[C@H]2O[C@H]([C@@H](COS(=O)(=O)C(F)(F)F)N=[N+]=[N-])[C@@H](OC(=O)c3ccccc3)[C@H]2O1
InChIInChI=1S/C17H18F3N3O8S/c1-16(2)30-13-12(28-14(24)9-6-4-3-5-7-9)11(29-15(13)31-16)10(22-23-21)8-27-32(25,26)17(18,19)20/h3-7,10-13,15H,8H2,1-2H3/t10-,11-,12-,13-,15-/m1/s1
InChIKeyQXXOGLAPGHORCN-FTQJZPFOSA-N
MW481.41 g/mol
LogP2.63
Rot. Bonds7

About [(3aR,5R,6R,6aR)-5-[(1R)-1-azido-2-(trifluoromethylsulfonyloxy)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate

[(3aR,5R,6R,6aR)-5-[(1R)-1-azido-2-(trifluoromethylsulfonyloxy)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate (PubChem CID 134881088) has the molecular formula C17H18F3N3O8S and a molecular weight of 481.41 g/mol. Its IUPAC name is [(3aR,5R,6R,6aR)-5-[(1R)-1-azido-2-(trifluoromethylsulfonyloxy)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate.

Molecular Properties

Compound Name[(3aR,5R,6R,6aR)-5-[(1R)-1-azido-2-(trifluoromethylsulfonyloxy)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
PubChem CID134881088
Molecular FormulaC17H18F3N3O8S
Molecular Weight481.41 g/mol
Exact Mass481.08
IUPAC Name[(3aR,5R,6R,6aR)-5-[(1R)-1-azido-2-(trifluoromethylsulfonyloxy)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
SMILESCC1(C)O[C@H]2O[C@H]([C@@H](COS(=O)(=O)C(F)(F)F)N=[N+]=[N-])[C@@H](OC(=O)c3ccccc3)[C@H]2O1
InChIInChI=1S/C17H18F3N3O8S/c1-16(2)30-13-12(28-14(24)9-6-4-3-5-7-9)11(29-15(13)31-16)10(22-23-21)8-27-32(25,26)17(18,19)20/h3-7,10-13,15H,8H2,1-2H3/t10-,11-,12-,13-,15-/m1/s1
InChIKeyQXXOGLAPGHORCN-FTQJZPFOSA-N
XLogP2.63
TPSA146.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.41
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(3aR,5R,6R,6aR)-5-[(1R)-1-azido-2-(trifluoromethylsulfonyloxy)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate with MolForge

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Related Compounds

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[5-[1-Azido-2-(trifluoromethylsulfonyloxy)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
CID 389363
[(3aR,5R,6S,6aR)-2,2-dimethyl-6-(trifluoromethylsulfonyloxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
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[(2R)-2-[(3aR,5S,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] benzoate
CID 89349100
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[(2R,3S,4R,5R)-4-azido-6-methoxy-5-phenylmethoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate
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CID 118883343

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6R,6aR)-5-[(1R)-1-azido-2-(trifluoromethylsulfonyloxy)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate?
The IUPAC name of [(3aR,5R,6R,6aR)-5-[(1R)-1-azido-2-(trifluoromethylsulfonyloxy)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate (CID 134881088) is [(3aR,5R,6R,6aR)-5-[(1R)-1-azido-2-(trifluoromethylsulfonyloxy)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate.
What is the SMILES notation for [(3aR,5R,6R,6aR)-5-[(1R)-1-azido-2-(trifluoromethylsulfonyloxy)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate?
The canonical SMILES for [(3aR,5R,6R,6aR)-5-[(1R)-1-azido-2-(trifluoromethylsulfonyloxy)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate is CC1(C)O[C@H]2O[C@H]([C@@H](COS(=O)(=O)C(F)(F)F)N=[N+]=[N-])[C@@H](OC(=O)c3ccccc3)[C@H]2O1.
What is the InChIKey of [(3aR,5R,6R,6aR)-5-[(1R)-1-azido-2-(trifluoromethylsulfonyloxy)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate?
The InChIKey is QXXOGLAPGHORCN-FTQJZPFOSA-N. The full InChI is InChI=1S/C17H18F3N3O8S/c1-16(2)30-13-12(28-14(24)9-6-4-3-5-7-9)11(29-15(13)31-16)10(22-23-21)8-27-32(25,26)17(18,19)20/h3-7,10-13,15H,8H2,1-2H3/t10-,11-,12-,13-,15-/m1/s1.
What are the key properties of [(3aR,5R,6R,6aR)-5-[(1R)-1-azido-2-(trifluoromethylsulfonyloxy)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate?
[(3aR,5R,6R,6aR)-5-[(1R)-1-azido-2-(trifluoromethylsulfonyloxy)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate has a molecular weight of 481.41 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6R,6aR)-5-[(1R)-1-azido-2-(trifluoromethylsulfonyloxy)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate is sourced from PubChem (CID 134881088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).