4-[[(3aR,4R,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethyl]-1-butyltriazole

C15H24N6O4 — CID 155527162

IUPAC4-[[(3aR,4R,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethyl]-1-butyltriazole
SMILESCCCCn1cc(CO[C@@H]2O[C@H](CN=[N+]=[N-])[C@H]3OC(C)(C)O[C@@H]23)nn1
InChIInChI=1S/C15H24N6O4/c1-4-5-6-21-8-10(18-20-21)9-22-14-13-12(24-15(2,3)25-13)11(23-14)7-17-19-16/h8,11-14H,4-7,9H2,1-3H3/t11-,12-,13-,14-/m1/s1
InChIKeyMOLGSKWLLVSJTP-AAVRWANBSA-N
MW352.40 g/mol
LogP2.15
Rot. Bonds8

About 4-[[(3aR,4R,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethyl]-1-butyltriazole

4-[[(3aR,4R,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethyl]-1-butyltriazole (PubChem CID 155527162) has the molecular formula C15H24N6O4 and a molecular weight of 352.40 g/mol. Its IUPAC name is 4-[[(3aR,4R,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethyl]-1-butyltriazole.

Molecular Properties

Compound Name4-[[(3aR,4R,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethyl]-1-butyltriazole
PubChem CID155527162
Molecular FormulaC15H24N6O4
Molecular Weight352.40 g/mol
Exact Mass352.19
IUPAC Name4-[[(3aR,4R,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethyl]-1-butyltriazole
SMILESCCCCn1cc(CO[C@@H]2O[C@H](CN=[N+]=[N-])[C@H]3OC(C)(C)O[C@@H]23)nn1
InChIInChI=1S/C15H24N6O4/c1-4-5-6-21-8-10(18-20-21)9-22-14-13-12(24-15(2,3)25-13)11(23-14)7-17-19-16/h8,11-14H,4-7,9H2,1-3H3/t11-,12-,13-,14-/m1/s1
InChIKeyMOLGSKWLLVSJTP-AAVRWANBSA-N
XLogP2.15
TPSA116.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze 4-[[(3aR,4R,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethyl]-1-butyltriazole with MolForge

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Related Compounds

Gpesb11
CID 70701966
(3aR,5R,6S,6aR)-5-[[4-(hydroxymethyl)triazol-1-yl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 11097631
[1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]methanol
CID 15276803
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
2-[1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]propan-2-ol
CID 45379333
1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4-propyltriazole
CID 45379334
[1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]methyl acetate
CID 45379336
1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4-(oxan-2-yloxymethyl)triazole
CID 45379337
[(3aR,4R,6R,6aR)-4-[4-(hydroxymethyl)triazol-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 102142004
[(3aR,4R,6R,6aR)-4-[(1-butyltriazol-4-yl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 155534658
(2S,3R,4S,5R)-6-[[1-[[(3aR,4R,6R,6aR)-4-[(1-butyltriazol-4-yl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]methoxy]hexane-1,2,3,4,5-pentol
CID 155549056
1-[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(methoxymethyl)triazole
CID 11886659

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,4R,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethyl]-1-butyltriazole?
The IUPAC name of 4-[[(3aR,4R,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethyl]-1-butyltriazole (CID 155527162) is 4-[[(3aR,4R,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethyl]-1-butyltriazole.
What is the SMILES notation for 4-[[(3aR,4R,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethyl]-1-butyltriazole?
The canonical SMILES for 4-[[(3aR,4R,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethyl]-1-butyltriazole is CCCCn1cc(CO[C@@H]2O[C@H](CN=[N+]=[N-])[C@H]3OC(C)(C)O[C@@H]23)nn1.
What is the InChIKey of 4-[[(3aR,4R,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethyl]-1-butyltriazole?
The InChIKey is MOLGSKWLLVSJTP-AAVRWANBSA-N. The full InChI is InChI=1S/C15H24N6O4/c1-4-5-6-21-8-10(18-20-21)9-22-14-13-12(24-15(2,3)25-13)11(23-14)7-17-19-16/h8,11-14H,4-7,9H2,1-3H3/t11-,12-,13-,14-/m1/s1.
What are the key properties of 4-[[(3aR,4R,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethyl]-1-butyltriazole?
4-[[(3aR,4R,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethyl]-1-butyltriazole has a molecular weight of 352.40 g/mol, XLogP of 2.15, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aR,4R,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethyl]-1-butyltriazole is sourced from PubChem (CID 155527162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).