5-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-ethyltriazole

C12H19N3O4 — CID 70023225

IUPAC5-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-ethyltriazole
SMILESCCn1nncc1[C@H]1O[C@@H](OC)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C12H19N3O4/c1-5-15-7(6-13-14-15)8-9-10(11(16-4)17-8)19-12(2,3)18-9/h6,8-11H,5H2,1-4H3/t8-,9-,10-,11-/m1/s1
InChIKeyZIPHSBSISFFHIZ-GWOFURMSSA-N
MW269.30 g/mol
LogP0.86
Rot. Bonds3

About 5-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-ethyltriazole

5-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-ethyltriazole (PubChem CID 70023225) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 5-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-ethyltriazole.

Molecular Properties

Compound Name5-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-ethyltriazole
PubChem CID70023225
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name5-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-ethyltriazole
SMILESCCn1nncc1[C@H]1O[C@@H](OC)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C12H19N3O4/c1-5-15-7(6-13-14-15)8-9-10(11(16-4)17-8)19-12(2,3)18-9/h6,8-11H,5H2,1-4H3/t8-,9-,10-,11-/m1/s1
InChIKeyZIPHSBSISFFHIZ-GWOFURMSSA-N
XLogP0.86
TPSA67.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-ethyltriazole with MolForge

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Related Compounds

2-[(2R,3R,4R)-2-[[5-[(2R,3R,4R)-3-(carboxymethoxy)-4,5-dihydroxyoxolan-2-yl]triazol-1-yl]methyl]-4,5-dihydroxyoxolan-3-yl]oxyacetic acid
CID 145967569
(3R,4R,5R)-5-[[5-[(2R,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]triazol-1-yl]methyl]oxolane-2,3,4-triol
CID 145972083
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]butan-2-ol
CID 45379335
Gpesb11
CID 70701966
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
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
(1R,10S,11R,15R)-13,13-dimethyl-9,12,14,16-tetraoxa-3,4,5-triazatetracyclo[8.6.0.03,7.011,15]hexadeca-4,6-diene
CID 90381912
(1S,10R,11S,15S)-13,13-dimethyl-9,12,14,16-tetraoxa-3,4,5-triazatetracyclo[8.6.0.03,7.011,15]hexadeca-4,6-diene
CID 139190242
4-[(3aR,4R,6R,6aR)-6-methoxy-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2H-1,2,3-triazole
CID 59094519
4-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-ethyltriazole
CID 59094543
4-[(3aR,4R,6R,6aR)-6-methoxy-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-ethyl-2H-1,2,3-triazole
CID 70023179

Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-ethyltriazole?
The IUPAC name of 5-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-ethyltriazole (CID 70023225) is 5-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-ethyltriazole.
What is the SMILES notation for 5-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-ethyltriazole?
The canonical SMILES for 5-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-ethyltriazole is CCn1nncc1[C@H]1O[C@@H](OC)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of 5-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-ethyltriazole?
The InChIKey is ZIPHSBSISFFHIZ-GWOFURMSSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-5-15-7(6-13-14-15)8-9-10(11(16-4)17-8)19-12(2,3)18-9/h6,8-11H,5H2,1-4H3/t8-,9-,10-,11-/m1/s1.
What are the key properties of 5-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-ethyltriazole?
5-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-ethyltriazole has a molecular weight of 269.30 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-ethyltriazole is sourced from PubChem (CID 70023225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).