(4S,5R)-4-[2-fluoro-1-hydroxy-2-(triazol-1-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-5-ol

C11H18FN3O4 — CID 166767389

IUPAC(4S,5R)-4-[2-fluoro-1-hydroxy-2-(triazol-1-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-5-ol
SMILESCC1(C)OC[C@@](C)(O)[C@H](C(O)C(F)n2ccnn2)O1
InChIInChI=1S/C11H18FN3O4/c1-10(2)18-6-11(3,17)8(19-10)7(16)9(12)15-5-4-13-14-15/h4-5,7-9,16-17H,6H2,1-3H3/t7?,8-,9?,11+/m0/s1
InChIKeySUDJQKRLQAGNOL-JIIGURBLSA-N
MW275.28 g/mol
LogP0.01
Rot. Bonds3

About (4S,5R)-4-[2-fluoro-1-hydroxy-2-(triazol-1-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-5-ol

(4S,5R)-4-[2-fluoro-1-hydroxy-2-(triazol-1-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-5-ol (PubChem CID 166767389) has the molecular formula C11H18FN3O4 and a molecular weight of 275.28 g/mol. Its IUPAC name is (4S,5R)-4-[2-fluoro-1-hydroxy-2-(triazol-1-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-5-ol.

Molecular Properties

Compound Name(4S,5R)-4-[2-fluoro-1-hydroxy-2-(triazol-1-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-5-ol
PubChem CID166767389
Molecular FormulaC11H18FN3O4
Molecular Weight275.28 g/mol
Exact Mass275.13
IUPAC Name(4S,5R)-4-[2-fluoro-1-hydroxy-2-(triazol-1-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-5-ol
SMILESCC1(C)OC[C@@](C)(O)[C@H](C(O)C(F)n2ccnn2)O1
InChIInChI=1S/C11H18FN3O4/c1-10(2)18-6-11(3,17)8(19-10)7(16)9(12)15-5-4-13-14-15/h4-5,7-9,16-17H,6H2,1-3H3/t7?,8-,9?,11+/m0/s1
InChIKeySUDJQKRLQAGNOL-JIIGURBLSA-N
XLogP0.01
TPSA89.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[2-fluoro-1-hydroxy-2-(triazol-1-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-5-ol?
The IUPAC name of (4S,5R)-4-[2-fluoro-1-hydroxy-2-(triazol-1-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-5-ol (CID 166767389) is (4S,5R)-4-[2-fluoro-1-hydroxy-2-(triazol-1-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-5-ol.
What is the SMILES notation for (4S,5R)-4-[2-fluoro-1-hydroxy-2-(triazol-1-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-5-ol?
The canonical SMILES for (4S,5R)-4-[2-fluoro-1-hydroxy-2-(triazol-1-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-5-ol is CC1(C)OC[C@@](C)(O)[C@H](C(O)C(F)n2ccnn2)O1.
What is the InChIKey of (4S,5R)-4-[2-fluoro-1-hydroxy-2-(triazol-1-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-5-ol?
The InChIKey is SUDJQKRLQAGNOL-JIIGURBLSA-N. The full InChI is InChI=1S/C11H18FN3O4/c1-10(2)18-6-11(3,17)8(19-10)7(16)9(12)15-5-4-13-14-15/h4-5,7-9,16-17H,6H2,1-3H3/t7?,8-,9?,11+/m0/s1.
What are the key properties of (4S,5R)-4-[2-fluoro-1-hydroxy-2-(triazol-1-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-5-ol?
(4S,5R)-4-[2-fluoro-1-hydroxy-2-(triazol-1-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-5-ol has a molecular weight of 275.28 g/mol, XLogP of 0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[2-fluoro-1-hydroxy-2-(triazol-1-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-5-ol is sourced from PubChem (CID 166767389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).