[(3aR,4R,6R,6aR)-4-[4-(hydroxymethyl)triazol-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

C11H17N3O5 — CID 102142004

IUPAC[(3aR,4R,6R,6aR)-4-[4-(hydroxymethyl)triazol-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cc(CO)nn1
InChIInChI=1S/C11H17N3O5/c1-11(2)18-8-7(5-16)17-10(9(8)19-11)14-3-6(4-15)12-13-14/h3,7-10,15-16H,4-5H2,1-2H3/t7-,8-,9-,10-/m1/s1
InChIKeyOZFVRSOLYSTRNF-ZYUZMQFOSA-N
MW271.27 g/mol
LogP-0.82
Rot. Bonds3

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

[(3aR,4R,6R,6aR)-4-[4-(hydroxymethyl)triazol-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol (PubChem CID 102142004) has the molecular formula C11H17N3O5 and a molecular weight of 271.27 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-[4-(hydroxymethyl)triazol-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol.

Molecular Properties

Compound Name[(3aR,4R,6R,6aR)-4-[4-(hydroxymethyl)triazol-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
PubChem CID102142004
Molecular FormulaC11H17N3O5
Molecular Weight271.27 g/mol
Exact Mass271.12
IUPAC Name[(3aR,4R,6R,6aR)-4-[4-(hydroxymethyl)triazol-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cc(CO)nn1
InChIInChI=1S/C11H17N3O5/c1-11(2)18-8-7(5-16)17-10(9(8)19-11)14-3-6(4-15)12-13-14/h3,7-10,15-16H,4-5H2,1-2H3/t7-,8-,9-,10-/m1/s1
InChIKeyOZFVRSOLYSTRNF-ZYUZMQFOSA-N
XLogP-0.82
TPSA98.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(3aR,4R,6R,6aR)-4-[4-(hydroxymethyl)triazol-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol with MolForge

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Related Compounds

1-beta-D-glucopyranosyl-4-(hydroxymethyl)-1H-1,2,3-triazole
CID 44620947
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)triazol-1-yl]oxane-3,4,5-triol
CID 46885978
4-(Hydroxymethyl)-1-(Alpha-D-Mannopyranosyl)-1h-1,2,3-Triazole
CID 11529039
(3S,3aR,6R,6aR)-3-[4-(methoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 11886652
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
(3aR,5R,6S,6aR)-5-[[4-(hydroxymethyl)triazol-1-yl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 11097631
[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]methanol
CID 15276803
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[4-(tetradecoxymethyl)triazol-1-yl]oxolane-3,4-diol
CID 25169395
1-I(2)-D-Ribofuranosyl-1H-1,2,3-triazole-4-methanol
CID 44444754
|A-Methyl-1-|A-D-ribofuranosyl-1H-1,2,3-triazole-4-methanol
CID 44444755
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

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-[4-(hydroxymethyl)triazol-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The IUPAC name of [(3aR,4R,6R,6aR)-4-[4-(hydroxymethyl)triazol-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol (CID 102142004) is [(3aR,4R,6R,6aR)-4-[4-(hydroxymethyl)triazol-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol.
What is the SMILES notation for [(3aR,4R,6R,6aR)-4-[4-(hydroxymethyl)triazol-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The canonical SMILES for [(3aR,4R,6R,6aR)-4-[4-(hydroxymethyl)triazol-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cc(CO)nn1.
What is the InChIKey of [(3aR,4R,6R,6aR)-4-[4-(hydroxymethyl)triazol-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The InChIKey is OZFVRSOLYSTRNF-ZYUZMQFOSA-N. The full InChI is InChI=1S/C11H17N3O5/c1-11(2)18-8-7(5-16)17-10(9(8)19-11)14-3-6(4-15)12-13-14/h3,7-10,15-16H,4-5H2,1-2H3/t7-,8-,9-,10-/m1/s1.
What are the key properties of [(3aR,4R,6R,6aR)-4-[4-(hydroxymethyl)triazol-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
[(3aR,4R,6R,6aR)-4-[4-(hydroxymethyl)triazol-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol has a molecular weight of 271.27 g/mol, XLogP of -0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aR)-4-[4-(hydroxymethyl)triazol-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol is sourced from PubChem (CID 102142004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).