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

C15H25N3O5 — CID 45379335

IUPAC2-[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
SMILESCCC(C)(O)c1cn(C[C@H]2O[C@@H](OC)[C@@H]3OC(C)(C)O[C@@H]32)nn1
InChIInChI=1S/C15H25N3O5/c1-6-15(4,19)10-8-18(17-16-10)7-9-11-12(13(20-5)21-9)23-14(2,3)22-11/h8-9,11-13,19H,6-7H2,1-5H3/t9-,11-,12-,13-,15?/m1/s1
InChIKeyMCQSILMHITZXMY-FASZPHOHSA-N
MW327.38 g/mol
LogP0.79
Rot. Bonds5

About 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

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 (PubChem CID 45379335) has the molecular formula C15H25N3O5 and a molecular weight of 327.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID45379335
Molecular FormulaC15H25N3O5
Molecular Weight327.38 g/mol
Exact Mass327.18
IUPAC Name2-[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
SMILESCCC(C)(O)c1cn(C[C@H]2O[C@@H](OC)[C@@H]3OC(C)(C)O[C@@H]32)nn1
InChIInChI=1S/C15H25N3O5/c1-6-15(4,19)10-8-18(17-16-10)7-9-11-12(13(20-5)21-9)23-14(2,3)22-11/h8-9,11-13,19H,6-7H2,1-5H3/t9-,11-,12-,13-,15?/m1/s1
InChIKeyMCQSILMHITZXMY-FASZPHOHSA-N
XLogP0.79
TPSA87.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)(O)c1cn(C[C@H]2O[C@@H](OC)[C@@H]3OC(C)(C)O[C@@H]32)nn1.
What is the InChIKey of 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?
The InChIKey is MCQSILMHITZXMY-FASZPHOHSA-N. The full InChI is InChI=1S/C15H25N3O5/c1-6-15(4,19)10-8-18(17-16-10)7-9-11-12(13(20-5)21-9)23-14(2,3)22-11/h8-9,11-13,19H,6-7H2,1-5H3/t9-,11-,12-,13-,15?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 327.38 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 45379335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).