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

C14H19N3O7 — CID 71749612

IUPACmethyl 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
SMILESCOC(=O)c1ncn(C2O[C@H](COC(C)=O)[C@@H]3OC(C)(C)O[C@@H]23)n1
InChIInChI=1S/C14H19N3O7/c1-7(18)21-5-8-9-10(24-14(2,3)23-9)12(22-8)17-6-15-11(16-17)13(19)20-4/h6,8-10,12H,5H2,1-4H3/t8-,9+,10-,12?/m1/s1
InChIKeyQEPMHZGGDGDYIX-SMRSKGNSSA-N
MW341.32 g/mol
LogP0.05
Rot. Bonds4

About 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

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 (PubChem CID 71749612) has the molecular formula C14H19N3O7 and a molecular weight of 341.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID71749612
Molecular FormulaC14H19N3O7
Molecular Weight341.32 g/mol
Exact Mass341.12
IUPAC Namemethyl 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
SMILESCOC(=O)c1ncn(C2O[C@H](COC(C)=O)[C@@H]3OC(C)(C)O[C@@H]23)n1
InChIInChI=1S/C14H19N3O7/c1-7(18)21-5-8-9-10(24-14(2,3)23-9)12(22-8)17-6-15-11(16-17)13(19)20-4/h6,8-10,12H,5H2,1-4H3/t8-,9+,10-,12?/m1/s1
InChIKeyQEPMHZGGDGDYIX-SMRSKGNSSA-N
XLogP0.05
TPSA111.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

1-[(4S,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazole-3-carboxamide
CID 131700644
1-[(3aS,4R,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazole-3-carboxamide
CID 124891006
[(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,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,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
[(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
[(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
methyl 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate
CID 172676671
1-[(4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazole-3-carboxamide;1-[(6R,8R)-8-(hydroxymethyl)-3-methyl-2,4-dioxo-5a,6,8,8a-tetrahydrofuro[3,4-b][1,4]dioxepin-6-yl]-1,2,4-triazole-3-carboxamide
CID 91609240
[(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
[(3aS,6aR)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 177364849
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ncn(C2O[C@H](COC(C)=O)[C@@H]3OC(C)(C)O[C@@H]23)n1.
What is the InChIKey of 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?
The InChIKey is QEPMHZGGDGDYIX-SMRSKGNSSA-N. The full InChI is InChI=1S/C14H19N3O7/c1-7(18)21-5-8-9-10(24-14(2,3)23-9)12(22-8)17-6-15-11(16-17)13(19)20-4/h6,8-10,12H,5H2,1-4H3/t8-,9+,10-,12?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 341.32 g/mol, XLogP of 0.05, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71749612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).