(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

C11H17N3O5 — CID 11097631

IUPAC(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
SMILESCC1(C)O[C@H]2O[C@H](Cn3cc(CO)nn3)[C@H](O)[C@H]2O1
InChIInChI=1S/C11H17N3O5/c1-11(2)18-9-8(16)7(17-10(9)19-11)4-14-3-6(5-15)12-13-14/h3,7-10,15-16H,4-5H2,1-2H3/t7-,8+,9-,10-/m1/s1
InChIKeyRBGWNOWKPDCHLI-UTINFBMNSA-N
MW271.27 g/mol
LogP-0.99
Rot. Bonds3

About (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

(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 (PubChem CID 11097631) has the molecular formula C11H17N3O5 and a molecular weight of 271.27 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11097631
Molecular FormulaC11H17N3O5
Molecular Weight271.27 g/mol
Exact Mass271.12
IUPAC Name(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
SMILESCC1(C)O[C@H]2O[C@H](Cn3cc(CO)nn3)[C@H](O)[C@H]2O1
InChIInChI=1S/C11H17N3O5/c1-11(2)18-9-8(16)7(17-10(9)19-11)4-14-3-6(5-15)12-13-14/h3,7-10,15-16H,4-5H2,1-2H3/t7-,8+,9-,10-/m1/s1
InChIKeyRBGWNOWKPDCHLI-UTINFBMNSA-N
XLogP-0.99
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 ≤ 5-0.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)O[C@H]2O[C@H](Cn3cc(CO)nn3)[C@H](O)[C@H]2O1.
What is the InChIKey of (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?
The InChIKey is RBGWNOWKPDCHLI-UTINFBMNSA-N. The full InChI is InChI=1S/C11H17N3O5/c1-11(2)18-9-8(16)7(17-10(9)19-11)4-14-3-6(5-15)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,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?
(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 has a molecular weight of 271.27 g/mol, XLogP of -0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11097631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).