[(2R,3R,4R,5R)-4-acetyloxy-2-methyl-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate

C16H15Cl3N2O5 — CID 15199235

IUPAC[(2R,3R,4R,5R)-4-acetyloxy-2-methyl-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](C)O[C@H]1n1c(Cl)nc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C16H15Cl3N2O5/c1-6-13(25-7(2)22)14(26-8(3)23)15(24-6)21-12-5-10(18)9(17)4-11(12)20-16(21)19/h4-6,13-15H,1-3H3/t6-,13-,14-,15-/m1/s1
InChIKeyKRJASRULVRMGKH-CYKDVLSHSA-N
MW421.66 g/mol
LogP3.78
Rot. Bonds3

About [(2R,3R,4R,5R)-4-acetyloxy-2-methyl-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate

[(2R,3R,4R,5R)-4-acetyloxy-2-methyl-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate (PubChem CID 15199235) has the molecular formula C16H15Cl3N2O5 and a molecular weight of 421.66 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-acetyloxy-2-methyl-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-acetyloxy-2-methyl-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate
PubChem CID15199235
Molecular FormulaC16H15Cl3N2O5
Molecular Weight421.66 g/mol
Exact Mass420.00
IUPAC Name[(2R,3R,4R,5R)-4-acetyloxy-2-methyl-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](C)O[C@H]1n1c(Cl)nc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C16H15Cl3N2O5/c1-6-13(25-7(2)22)14(26-8(3)23)15(24-6)21-12-5-10(18)9(17)4-11(12)20-16(21)19/h4-6,13-15H,1-3H3/t6-,13-,14-,15-/m1/s1
InChIKeyKRJASRULVRMGKH-CYKDVLSHSA-N
XLogP3.78
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.66
LogP ≤ 53.78
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-2-methyl-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-2-methyl-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate (CID 15199235) is [(2R,3R,4R,5R)-4-acetyloxy-2-methyl-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-acetyloxy-2-methyl-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R)-4-acetyloxy-2-methyl-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](C)O[C@H]1n1c(Cl)nc2cc(Cl)c(Cl)cc21.
What is the InChIKey of [(2R,3R,4R,5R)-4-acetyloxy-2-methyl-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate?
The InChIKey is KRJASRULVRMGKH-CYKDVLSHSA-N. The full InChI is InChI=1S/C16H15Cl3N2O5/c1-6-13(25-7(2)22)14(26-8(3)23)15(24-6)21-12-5-10(18)9(17)4-11(12)20-16(21)19/h4-6,13-15H,1-3H3/t6-,13-,14-,15-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4-acetyloxy-2-methyl-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate?
[(2R,3R,4R,5R)-4-acetyloxy-2-methyl-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate has a molecular weight of 421.66 g/mol, XLogP of 3.78, 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-2-methyl-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate is sourced from PubChem (CID 15199235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).