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

C16H16ClFN2O3 — CID 165420181

IUPAC(3S,3aR,6R,6aR)-3-[2-(6-chloro-2-fluoro-3-methylphenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
SMILESCc1ccc(Cl)c(-c2nccn2[C@H]2CO[C@H]3[C@@H]2OC[C@H]3O)c1F
InChIInChI=1S/C16H16ClFN2O3/c1-8-2-3-9(17)12(13(8)18)16-19-4-5-20(16)10-6-22-15-11(21)7-23-14(10)15/h2-5,10-11,14-15,21H,6-7H2,1H3/t10-,11+,14+,15+/m0/s1
InChIKeyGBBSAEQTGLOIRS-RBDSIQFVSA-N
MW338.77 g/mol
LogP2.35
Rot. Bonds2

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

(3S,3aR,6R,6aR)-3-[2-(6-chloro-2-fluoro-3-methylphenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol (PubChem CID 165420181) has the molecular formula C16H16ClFN2O3 and a molecular weight of 338.77 g/mol. Its IUPAC name is (3S,3aR,6R,6aR)-3-[2-(6-chloro-2-fluoro-3-methylphenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol.

Molecular Properties

Compound Name(3S,3aR,6R,6aR)-3-[2-(6-chloro-2-fluoro-3-methylphenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
PubChem CID165420181
Molecular FormulaC16H16ClFN2O3
Molecular Weight338.77 g/mol
Exact Mass338.08
IUPAC Name(3S,3aR,6R,6aR)-3-[2-(6-chloro-2-fluoro-3-methylphenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
SMILESCc1ccc(Cl)c(-c2nccn2[C@H]2CO[C@H]3[C@@H]2OC[C@H]3O)c1F
InChIInChI=1S/C16H16ClFN2O3/c1-8-2-3-9(17)12(13(8)18)16-19-4-5-20(16)10-6-22-15-11(21)7-23-14(10)15/h2-5,10-11,14-15,21H,6-7H2,1H3/t10-,11+,14+,15+/m0/s1
InChIKeyGBBSAEQTGLOIRS-RBDSIQFVSA-N
XLogP2.35
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.77
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,3aR,6R,6aR)-3-[2-(6-chloro-2-fluoro-3-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 (3S,3aR,6R,6aR)-3-[2-(6-chloro-2-fluoro-3-methylphenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
The IUPAC name of (3S,3aR,6R,6aR)-3-[2-(6-chloro-2-fluoro-3-methylphenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol (CID 165420181) is (3S,3aR,6R,6aR)-3-[2-(6-chloro-2-fluoro-3-methylphenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol.
What is the SMILES notation for (3S,3aR,6R,6aR)-3-[2-(6-chloro-2-fluoro-3-methylphenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
The canonical SMILES for (3S,3aR,6R,6aR)-3-[2-(6-chloro-2-fluoro-3-methylphenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol is Cc1ccc(Cl)c(-c2nccn2[C@H]2CO[C@H]3[C@@H]2OC[C@H]3O)c1F.
What is the InChIKey of (3S,3aR,6R,6aR)-3-[2-(6-chloro-2-fluoro-3-methylphenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
The InChIKey is GBBSAEQTGLOIRS-RBDSIQFVSA-N. The full InChI is InChI=1S/C16H16ClFN2O3/c1-8-2-3-9(17)12(13(8)18)16-19-4-5-20(16)10-6-22-15-11(21)7-23-14(10)15/h2-5,10-11,14-15,21H,6-7H2,1H3/t10-,11+,14+,15+/m0/s1.
What are the key properties of (3S,3aR,6R,6aR)-3-[2-(6-chloro-2-fluoro-3-methylphenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
(3S,3aR,6R,6aR)-3-[2-(6-chloro-2-fluoro-3-methylphenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol has a molecular weight of 338.77 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6R,6aR)-3-[2-(6-chloro-2-fluoro-3-methylphenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol is sourced from PubChem (CID 165420181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).