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

C16H14Cl4N2O5 — CID 516045

IUPAC[(2S,3S,4R,5R)-4-acetyloxy-2-(chloromethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](CCl)O[C@H]1n1c(Cl)nc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C16H14Cl4N2O5/c1-6(23)25-13-12(5-17)27-15(14(13)26-7(2)24)22-11-4-9(19)8(18)3-10(11)21-16(22)20/h3-4,12-15H,5H2,1-2H3/t12-,13-,14-,15-/m1/s1
InChIKeyFSUCSZKGFXRWKL-KBUPBQIOSA-N
MW456.11 g/mol
LogP4.00
Rot. Bonds4

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

[(2S,3S,4R,5R)-4-acetyloxy-2-(chloromethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate (PubChem CID 516045) has the molecular formula C16H14Cl4N2O5 and a molecular weight of 456.11 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-4-acetyloxy-2-(chloromethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-4-acetyloxy-2-(chloromethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate
PubChem CID516045
Molecular FormulaC16H14Cl4N2O5
Molecular Weight456.11 g/mol
Exact Mass453.97
IUPAC Name[(2S,3S,4R,5R)-4-acetyloxy-2-(chloromethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](CCl)O[C@H]1n1c(Cl)nc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C16H14Cl4N2O5/c1-6(23)25-13-12(5-17)27-15(14(13)26-7(2)24)22-11-4-9(19)8(18)3-10(11)21-16(22)20/h3-4,12-15H,5H2,1-2H3/t12-,13-,14-,15-/m1/s1
InChIKeyFSUCSZKGFXRWKL-KBUPBQIOSA-N
XLogP4.00
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.11
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[(2S,4S,5R)-3,4-diacetyloxy-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-2-yl]methyl acetate
CID 90838725
[(2R,3R,4R,5R)-5-(ethoxymethyl)-4-hydroxy-2-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate
CID 21307914
[(2R,3S,4R,5R)-4-hydroxy-2-(methoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate
CID 21307920
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,6-dichlorobenzimidazol-1-yl)oxolan-2-yl]methyl acetate
CID 10646980
(2S,3S,4R)-2-(chloromethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol
CID 46876948
acetic acid;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol
CID 21146654
(2S,3S,4R,5R)-2-(bromomethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol
CID 516055
[(2S,3S,4S,5S)-3,4-diacetyloxy-5-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolan-2-yl]methyl acetate
CID 57025849
[(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-2-yl]methyl benzoate
CID 10816761
[(2R,3R,4R,5R)-4-acetyloxy-5-[6-chloro-5-methylsulfanyl-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate
CID 54526349
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,6-dichloropurin-1-yl)oxolan-2-yl]methyl acetate
CID 87408313
(2R,3S,4R,5R)-2-(butoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol
CID 516052

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-4-acetyloxy-2-(chloromethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R,5R)-4-acetyloxy-2-(chloromethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate (CID 516045) is [(2S,3S,4R,5R)-4-acetyloxy-2-(chloromethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,5R)-4-acetyloxy-2-(chloromethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5R)-4-acetyloxy-2-(chloromethyl)-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](CCl)O[C@H]1n1c(Cl)nc2cc(Cl)c(Cl)cc21.
What is the InChIKey of [(2S,3S,4R,5R)-4-acetyloxy-2-(chloromethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate?
The InChIKey is FSUCSZKGFXRWKL-KBUPBQIOSA-N. The full InChI is InChI=1S/C16H14Cl4N2O5/c1-6(23)25-13-12(5-17)27-15(14(13)26-7(2)24)22-11-4-9(19)8(18)3-10(11)21-16(22)20/h3-4,12-15H,5H2,1-2H3/t12-,13-,14-,15-/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-4-acetyloxy-2-(chloromethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate?
[(2S,3S,4R,5R)-4-acetyloxy-2-(chloromethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate has a molecular weight of 456.11 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-4-acetyloxy-2-(chloromethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate is sourced from PubChem (CID 516045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).