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

C14H23N3O4 — CID 45379334

IUPAC1-[[(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
SMILESCCCc1cn(C[C@H]2O[C@@H](OC)[C@@H]3OC(C)(C)O[C@@H]32)nn1
InChIInChI=1S/C14H23N3O4/c1-5-6-9-7-17(16-15-9)8-10-11-12(13(18-4)19-10)21-14(2,3)20-11/h7,10-13H,5-6,8H2,1-4H3/t10-,11-,12-,13-/m1/s1
InChIKeyJMPBCGXDCFHBCG-FDYHWXHSSA-N
MW297.36 g/mol
LogP1.12
Rot. Bonds5

About 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

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 (PubChem CID 45379334) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[(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
PubChem CID45379334
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Name1-[[(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
SMILESCCCc1cn(C[C@H]2O[C@@H](OC)[C@@H]3OC(C)(C)O[C@@H]32)nn1
InChIInChI=1S/C14H23N3O4/c1-5-6-9-7-17(16-15-9)8-10-11-12(13(18-4)19-10)21-14(2,3)20-11/h7,10-13H,5-6,8H2,1-4H3/t10-,11-,12-,13-/m1/s1
InChIKeyJMPBCGXDCFHBCG-FDYHWXHSSA-N
XLogP1.12
TPSA67.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1cn(C[C@H]2O[C@@H](OC)[C@@H]3OC(C)(C)O[C@@H]32)nn1.
What is the InChIKey of 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?
The InChIKey is JMPBCGXDCFHBCG-FDYHWXHSSA-N. The full InChI is InChI=1S/C14H23N3O4/c1-5-6-9-7-17(16-15-9)8-10-11-12(13(18-4)19-10)21-14(2,3)20-11/h7,10-13H,5-6,8H2,1-4H3/t10-,11-,12-,13-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 297.36 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 45379334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).