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

C14H23N3O5 — CID 45379333

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]propan-2-ol
SMILESCO[C@@H]1O[C@H](Cn2cc(C(C)(C)O)nn2)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C14H23N3O5/c1-13(2,18)9-7-17(16-15-9)6-8-10-11(12(19-5)20-8)22-14(3,4)21-10/h7-8,10-12,18H,6H2,1-5H3/t8-,10-,11-,12-/m1/s1
InChIKeyRWBXIDYOFKCKDL-HJQYOEGKSA-N
MW313.35 g/mol
LogP0.40
Rot. Bonds4

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]propan-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]propan-2-ol (PubChem CID 45379333) has the molecular formula C14H23N3O5 and a molecular weight of 313.35 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]propan-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]propan-2-ol
PubChem CID45379333
Molecular FormulaC14H23N3O5
Molecular Weight313.35 g/mol
Exact Mass313.16
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]propan-2-ol
SMILESCO[C@@H]1O[C@H](Cn2cc(C(C)(C)O)nn2)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C14H23N3O5/c1-13(2,18)9-7-17(16-15-9)6-8-10-11(12(19-5)20-8)22-14(3,4)21-10/h7-8,10-12,18H,6H2,1-5H3/t8-,10-,11-,12-/m1/s1
InChIKeyRWBXIDYOFKCKDL-HJQYOEGKSA-N
XLogP0.40
TPSA87.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 50.40
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]propan-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]propan-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]propan-2-ol (CID 45379333) 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]propan-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]propan-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]propan-2-ol is CO[C@@H]1O[C@H](Cn2cc(C(C)(C)O)nn2)[C@H]2OC(C)(C)O[C@@H]12.
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]propan-2-ol?
The InChIKey is RWBXIDYOFKCKDL-HJQYOEGKSA-N. The full InChI is InChI=1S/C14H23N3O5/c1-13(2,18)9-7-17(16-15-9)6-8-10-11(12(19-5)20-8)22-14(3,4)21-10/h7-8,10-12,18H,6H2,1-5H3/t8-,10-,11-,12-/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]propan-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]propan-2-ol has a molecular weight of 313.35 g/mol, XLogP of 0.40, 4 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]propan-2-ol is sourced from PubChem (CID 45379333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).