[(2R,3R,4R,5R)-4-acetyloxy-5-(5-chlorobenzimidazol-1-yl)-2-methyloxolan-3-yl] acetate

C16H17ClN2O5 — CID 22086273

IUPAC[(2R,3R,4R,5R)-4-acetyloxy-5-(5-chlorobenzimidazol-1-yl)-2-methyloxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](C)O[C@H]1n1cnc2cc(Cl)ccc21
InChIInChI=1S/C16H17ClN2O5/c1-8-14(23-9(2)20)15(24-10(3)21)16(22-8)19-7-18-12-6-11(17)4-5-13(12)19/h4-8,14-16H,1-3H3/t8-,14-,15-,16-/m1/s1
InChIKeyKZNYQJGUXHXEMA-ZZEGZGRBSA-N
MW352.77 g/mol
LogP2.47
Rot. Bonds3

About [(2R,3R,4R,5R)-4-acetyloxy-5-(5-chlorobenzimidazol-1-yl)-2-methyloxolan-3-yl] acetate

[(2R,3R,4R,5R)-4-acetyloxy-5-(5-chlorobenzimidazol-1-yl)-2-methyloxolan-3-yl] acetate (PubChem CID 22086273) has the molecular formula C16H17ClN2O5 and a molecular weight of 352.77 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-acetyloxy-5-(5-chlorobenzimidazol-1-yl)-2-methyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-acetyloxy-5-(5-chlorobenzimidazol-1-yl)-2-methyloxolan-3-yl] acetate
PubChem CID22086273
Molecular FormulaC16H17ClN2O5
Molecular Weight352.77 g/mol
Exact Mass352.08
IUPAC Name[(2R,3R,4R,5R)-4-acetyloxy-5-(5-chlorobenzimidazol-1-yl)-2-methyloxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](C)O[C@H]1n1cnc2cc(Cl)ccc21
InChIInChI=1S/C16H17ClN2O5/c1-8-14(23-9(2)20)15(24-10(3)21)16(22-8)19-7-18-12-6-11(17)4-5-13(12)19/h4-8,14-16H,1-3H3/t8-,14-,15-,16-/m1/s1
InChIKeyKZNYQJGUXHXEMA-ZZEGZGRBSA-N
XLogP2.47
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.77
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-(5-chlorobenzimidazol-1-yl)-2-methyloxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-(5-chlorobenzimidazol-1-yl)-2-methyloxolan-3-yl] acetate (CID 22086273) is [(2R,3R,4R,5R)-4-acetyloxy-5-(5-chlorobenzimidazol-1-yl)-2-methyloxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-acetyloxy-5-(5-chlorobenzimidazol-1-yl)-2-methyloxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R)-4-acetyloxy-5-(5-chlorobenzimidazol-1-yl)-2-methyloxolan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](C)O[C@H]1n1cnc2cc(Cl)ccc21.
What is the InChIKey of [(2R,3R,4R,5R)-4-acetyloxy-5-(5-chlorobenzimidazol-1-yl)-2-methyloxolan-3-yl] acetate?
The InChIKey is KZNYQJGUXHXEMA-ZZEGZGRBSA-N. The full InChI is InChI=1S/C16H17ClN2O5/c1-8-14(23-9(2)20)15(24-10(3)21)16(22-8)19-7-18-12-6-11(17)4-5-13(12)19/h4-8,14-16H,1-3H3/t8-,14-,15-,16-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4-acetyloxy-5-(5-chlorobenzimidazol-1-yl)-2-methyloxolan-3-yl] acetate?
[(2R,3R,4R,5R)-4-acetyloxy-5-(5-chlorobenzimidazol-1-yl)-2-methyloxolan-3-yl] acetate has a molecular weight of 352.77 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-4-acetyloxy-5-(5-chlorobenzimidazol-1-yl)-2-methyloxolan-3-yl] acetate is sourced from PubChem (CID 22086273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).