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

C12H19N3O4 — CID 142124353

IUPAC4-[(3aR,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-ethyltriazole
SMILESCCn1cc([C@H]2OC(OC)[C@@H]3OC(C)(C)O[C@H]23)nn1
InChIInChI=1S/C12H19N3O4/c1-5-15-6-7(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
InChIKeyRTADBDACBYKRCT-QHPFDFDXSA-N
MW269.30 g/mol
LogP0.86
Rot. Bonds3

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

4-[(3aR,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-ethyltriazole (PubChem CID 142124353) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-[(3aR,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 Name4-[(3aR,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-ethyltriazole
PubChem CID142124353
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name4-[(3aR,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-ethyltriazole
SMILESCCn1cc([C@H]2OC(OC)[C@@H]3OC(C)(C)O[C@H]23)nn1
InChIInChI=1S/C12H19N3O4/c1-5-15-6-7(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
InChIKeyRTADBDACBYKRCT-QHPFDFDXSA-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 4-[(3aR,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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Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,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 4-[(3aR,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-ethyltriazole (CID 142124353) is 4-[(3aR,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 4-[(3aR,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 4-[(3aR,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-ethyltriazole is CCn1cc([C@H]2OC(OC)[C@@H]3OC(C)(C)O[C@H]23)nn1.
What is the InChIKey of 4-[(3aR,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 RTADBDACBYKRCT-QHPFDFDXSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-5-15-6-7(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 4-[(3aR,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-ethyltriazole?
4-[(3aR,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 4-[(3aR,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 142124353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).