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

C16H17FN2O3 — CID 165418513

IUPAC(3R,3aR,6R,6aR)-3-[2-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
SMILESCc1ccc(-c2nccn2[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)cc1F
InChIInChI=1S/C16H17FN2O3/c1-9-2-3-10(6-11(9)17)16-18-4-5-19(16)12-7-21-15-13(20)8-22-14(12)15/h2-6,12-15,20H,7-8H2,1H3/t12-,13-,14-,15-/m1/s1
InChIKeyQOHIGTUNGYWURL-KBUPBQIOSA-N
MW304.32 g/mol
LogP1.70
Rot. Bonds2

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

(3R,3aR,6R,6aR)-3-[2-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol (PubChem CID 165418513) has the molecular formula C16H17FN2O3 and a molecular weight of 304.32 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-3-[2-(3-fluoro-4-methylphenyl)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-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
PubChem CID165418513
Molecular FormulaC16H17FN2O3
Molecular Weight304.32 g/mol
Exact Mass304.12
IUPAC Name(3R,3aR,6R,6aR)-3-[2-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
SMILESCc1ccc(-c2nccn2[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)cc1F
InChIInChI=1S/C16H17FN2O3/c1-9-2-3-10(6-11(9)17)16-18-4-5-19(16)12-7-21-15-13(20)8-22-14(12)15/h2-6,12-15,20H,7-8H2,1H3/t12-,13-,14-,15-/m1/s1
InChIKeyQOHIGTUNGYWURL-KBUPBQIOSA-N
XLogP1.70
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,3aR,6R,6aR)-3-[2-(3-fluoro-4-methylphenyl)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-(3-fluoro-4-methylphenyl)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-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol (CID 165418513) is (3R,3aR,6R,6aR)-3-[2-(3-fluoro-4-methylphenyl)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-(3-fluoro-4-methylphenyl)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-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol is Cc1ccc(-c2nccn2[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)cc1F.
What is the InChIKey of (3R,3aR,6R,6aR)-3-[2-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
The InChIKey is QOHIGTUNGYWURL-KBUPBQIOSA-N. The full InChI is InChI=1S/C16H17FN2O3/c1-9-2-3-10(6-11(9)17)16-18-4-5-19(16)12-7-21-15-13(20)8-22-14(12)15/h2-6,12-15,20H,7-8H2,1H3/t12-,13-,14-,15-/m1/s1.
What are the key properties of (3R,3aR,6R,6aR)-3-[2-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
(3R,3aR,6R,6aR)-3-[2-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol has a molecular weight of 304.32 g/mol, XLogP of 1.70, 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-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol is sourced from PubChem (CID 165418513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).