[(4R,6R)-4-(4-cyano-5-iodotriazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate

C13H15IN4O5 — CID 155934579

IUPAC[(4R,6R)-4-(4-cyano-5-iodotriazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2nnc(C#N)c2I)C2OC(C)(C)OC21
InChIInChI=1S/C13H15IN4O5/c1-6(19)20-5-8-9-10(23-13(2,3)22-9)12(21-8)18-11(14)7(4-15)16-17-18/h8-10,12H,5H2,1-3H3/t8-,9?,10?,12-/m1/s1
InChIKeyBIBNGHIAGBSSJD-ANONENCNSA-N
MW434.19 g/mol
LogP0.73
Rot. Bonds3

About [(4R,6R)-4-(4-cyano-5-iodotriazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate

[(4R,6R)-4-(4-cyano-5-iodotriazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate (PubChem CID 155934579) has the molecular formula C13H15IN4O5 and a molecular weight of 434.19 g/mol. Its IUPAC name is [(4R,6R)-4-(4-cyano-5-iodotriazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate.

Molecular Properties

Compound Name[(4R,6R)-4-(4-cyano-5-iodotriazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
PubChem CID155934579
Molecular FormulaC13H15IN4O5
Molecular Weight434.19 g/mol
Exact Mass434.01
IUPAC Name[(4R,6R)-4-(4-cyano-5-iodotriazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2nnc(C#N)c2I)C2OC(C)(C)OC21
InChIInChI=1S/C13H15IN4O5/c1-6(19)20-5-8-9-10(23-13(2,3)22-9)12(21-8)18-11(14)7(4-15)16-17-18/h8-10,12H,5H2,1-3H3/t8-,9?,10?,12-/m1/s1
InChIKeyBIBNGHIAGBSSJD-ANONENCNSA-N
XLogP0.73
TPSA108.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.19
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(4R,6R)-4-(4-cyano-5-iodotriazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate with MolForge

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Related Compounds

methyl 1-[(3aR,6R,6aS)-6-(acetyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazole-3-carboxylate
CID 71749612
[(3aR,4R,6R,6aR)-4-(5-formamidoimidazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 10496267
[(3aR,4S,6R,6aR)-4-chloro-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 176521843
[(3aS,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 131705481
[(3aR,4R,6R,6aR)-2,2-dimethyl-4-purin-9-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 176521859
[(3aR,7S,7aR)-7-amino-6-(aminomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate
CID 174154685
[(3aR,4S,6R,6aR)-4-formamido-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 11118764
[(3aR,4R,6R,6aR)-4-(6-bromopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 86607305
[(3aS,6aR)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 177364849
[(3aR,4R,6R,6aR)-4-(2-acetamido-6-oxo-5H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 122130807
[(2R,3S,4R,5R)-5-(4-cyano-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 14076690
[(3aR,4R,6R,6aR)-4-(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate
CID 134500563

Frequently Asked Questions

What is the IUPAC name of [(4R,6R)-4-(4-cyano-5-iodotriazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate?
The IUPAC name of [(4R,6R)-4-(4-cyano-5-iodotriazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate (CID 155934579) is [(4R,6R)-4-(4-cyano-5-iodotriazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate.
What is the SMILES notation for [(4R,6R)-4-(4-cyano-5-iodotriazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate?
The canonical SMILES for [(4R,6R)-4-(4-cyano-5-iodotriazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2nnc(C#N)c2I)C2OC(C)(C)OC21.
What is the InChIKey of [(4R,6R)-4-(4-cyano-5-iodotriazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate?
The InChIKey is BIBNGHIAGBSSJD-ANONENCNSA-N. The full InChI is InChI=1S/C13H15IN4O5/c1-6(19)20-5-8-9-10(23-13(2,3)22-9)12(21-8)18-11(14)7(4-15)16-17-18/h8-10,12H,5H2,1-3H3/t8-,9?,10?,12-/m1/s1.
What are the key properties of [(4R,6R)-4-(4-cyano-5-iodotriazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate?
[(4R,6R)-4-(4-cyano-5-iodotriazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate has a molecular weight of 434.19 g/mol, XLogP of 0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6R)-4-(4-cyano-5-iodotriazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate is sourced from PubChem (CID 155934579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).