ethyl 1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazole-4-carboxylate

C14H21N3O6 — CID 15276805

IUPACethyl 1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(C[C@H]2O[C@@H](OC)[C@@H]3OC(C)(C)O[C@@H]32)nn1
InChIInChI=1S/C14H21N3O6/c1-5-20-12(18)8-6-17(16-15-8)7-9-10-11(13(19-4)21-9)23-14(2,3)22-10/h6,9-11,13H,5,7H2,1-4H3/t9-,10-,11-,13-/m1/s1
InChIKeyMHOMPCLEQJHILA-PRULPYPASA-N
MW327.34 g/mol
LogP0.35
Rot. Bonds5

About ethyl 1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazole-4-carboxylate

ethyl 1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazole-4-carboxylate (PubChem CID 15276805) has the molecular formula C14H21N3O6 and a molecular weight of 327.34 g/mol. Its IUPAC name is ethyl 1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazole-4-carboxylate
PubChem CID15276805
Molecular FormulaC14H21N3O6
Molecular Weight327.34 g/mol
Exact Mass327.14
IUPAC Nameethyl 1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(C[C@H]2O[C@@H](OC)[C@@H]3OC(C)(C)O[C@@H]32)nn1
InChIInChI=1S/C14H21N3O6/c1-5-20-12(18)8-6-17(16-15-8)7-9-10-11(13(19-4)21-9)23-14(2,3)22-10/h6,9-11,13H,5,7H2,1-4H3/t9-,10-,11-,13-/m1/s1
InChIKeyMHOMPCLEQJHILA-PRULPYPASA-N
XLogP0.35
TPSA93.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazole-4-carboxylate (CID 15276805) is ethyl 1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazole-4-carboxylate is CCOC(=O)c1cn(C[C@H]2O[C@@H](OC)[C@@H]3OC(C)(C)O[C@@H]32)nn1.
What is the InChIKey of ethyl 1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazole-4-carboxylate?
The InChIKey is MHOMPCLEQJHILA-PRULPYPASA-N. The full InChI is InChI=1S/C14H21N3O6/c1-5-20-12(18)8-6-17(16-15-8)7-9-10-11(13(19-4)21-9)23-14(2,3)22-10/h6,9-11,13H,5,7H2,1-4H3/t9-,10-,11-,13-/m1/s1.
What are the key properties of ethyl 1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazole-4-carboxylate?
ethyl 1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazole-4-carboxylate has a molecular weight of 327.34 g/mol, XLogP of 0.35, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazole-4-carboxylate is sourced from PubChem (CID 15276805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).