(3R,3aR,6R,6aR)-3-[2-(4-fluoro-3,5-dimethylphenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol

C17H19FN2O3 — CID 165419104

IUPAC(3R,3aR,6R,6aR)-3-[2-(4-fluoro-3,5-dimethylphenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
SMILESCc1cc(-c2nccn2[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)cc(C)c1F
InChIInChI=1S/C17H19FN2O3/c1-9-5-11(6-10(2)14(9)18)17-19-3-4-20(17)12-7-22-16-13(21)8-23-15(12)16/h3-6,12-13,15-16,21H,7-8H2,1-2H3/t12-,13-,15-,16-/m1/s1
InChIKeyDIQNPGBDQMCELX-RRCSTGOVSA-N
MW318.35 g/mol
LogP2.01
Rot. Bonds2

About (3R,3aR,6R,6aR)-3-[2-(4-fluoro-3,5-dimethylphenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol

(3R,3aR,6R,6aR)-3-[2-(4-fluoro-3,5-dimethylphenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol (PubChem CID 165419104) has the molecular formula C17H19FN2O3 and a molecular weight of 318.35 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-3-[2-(4-fluoro-3,5-dimethylphenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol.

Molecular Properties

Compound Name(3R,3aR,6R,6aR)-3-[2-(4-fluoro-3,5-dimethylphenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
PubChem CID165419104
Molecular FormulaC17H19FN2O3
Molecular Weight318.35 g/mol
Exact Mass318.14
IUPAC Name(3R,3aR,6R,6aR)-3-[2-(4-fluoro-3,5-dimethylphenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
SMILESCc1cc(-c2nccn2[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)cc(C)c1F
InChIInChI=1S/C17H19FN2O3/c1-9-5-11(6-10(2)14(9)18)17-19-3-4-20(17)12-7-22-16-13(21)8-23-15(12)16/h3-6,12-13,15-16,21H,7-8H2,1-2H3/t12-,13-,15-,16-/m1/s1
InChIKeyDIQNPGBDQMCELX-RRCSTGOVSA-N
XLogP2.01
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,3aR,6R,6aR)-3-[2-(4-fluoro-3,5-dimethylphenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-3-[2-(4-fluoro-3,5-dimethylphenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
The IUPAC name of (3R,3aR,6R,6aR)-3-[2-(4-fluoro-3,5-dimethylphenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol (CID 165419104) is (3R,3aR,6R,6aR)-3-[2-(4-fluoro-3,5-dimethylphenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol.
What is the SMILES notation for (3R,3aR,6R,6aR)-3-[2-(4-fluoro-3,5-dimethylphenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
The canonical SMILES for (3R,3aR,6R,6aR)-3-[2-(4-fluoro-3,5-dimethylphenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol is Cc1cc(-c2nccn2[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)cc(C)c1F.
What is the InChIKey of (3R,3aR,6R,6aR)-3-[2-(4-fluoro-3,5-dimethylphenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
The InChIKey is DIQNPGBDQMCELX-RRCSTGOVSA-N. The full InChI is InChI=1S/C17H19FN2O3/c1-9-5-11(6-10(2)14(9)18)17-19-3-4-20(17)12-7-22-16-13(21)8-23-15(12)16/h3-6,12-13,15-16,21H,7-8H2,1-2H3/t12-,13-,15-,16-/m1/s1.
What are the key properties of (3R,3aR,6R,6aR)-3-[2-(4-fluoro-3,5-dimethylphenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
(3R,3aR,6R,6aR)-3-[2-(4-fluoro-3,5-dimethylphenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol has a molecular weight of 318.35 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6R,6aR)-3-[2-(4-fluoro-3,5-dimethylphenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol is sourced from PubChem (CID 165419104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).