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

C15H15Cl3N2O5 — CID 21307920

IUPAC[(2R,3S,4R,5R)-4-hydroxy-2-(methoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate
SMILESCOC[C@H]1O[C@@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H15Cl3N2O5/c1-6(21)24-13-11(5-23-2)25-14(12(13)22)20-10-4-8(17)7(16)3-9(10)19-15(20)18/h3-4,11-14,22H,5H2,1-2H3/t11-,12-,13-,14-/m1/s1
InChIKeyAFTWSSFIJUIWPJ-AAVRWANBSA-N
MW409.65 g/mol
LogP2.83
Rot. Bonds4

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

[(2R,3S,4R,5R)-4-hydroxy-2-(methoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate (PubChem CID 21307920) has the molecular formula C15H15Cl3N2O5 and a molecular weight of 409.65 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-4-hydroxy-2-(methoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-4-hydroxy-2-(methoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate
PubChem CID21307920
Molecular FormulaC15H15Cl3N2O5
Molecular Weight409.65 g/mol
Exact Mass408.00
IUPAC Name[(2R,3S,4R,5R)-4-hydroxy-2-(methoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate
SMILESCOC[C@H]1O[C@@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H15Cl3N2O5/c1-6(21)24-13-11(5-23-2)25-14(12(13)22)20-10-4-8(17)7(16)3-9(10)19-15(20)18/h3-4,11-14,22H,5H2,1-2H3/t11-,12-,13-,14-/m1/s1
InChIKeyAFTWSSFIJUIWPJ-AAVRWANBSA-N
XLogP2.83
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.65
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
[(2S,3S,4R,5R)-4-acetyloxy-2-(chloromethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate
CID 516045
acetic acid;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol
CID 21146654
(2S,3S,4R)-2-(chloromethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol
CID 46876948
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,6-dichlorobenzimidazol-1-yl)oxolan-2-yl]methyl acetate
CID 10646980
(2R,3S,4R,5R)-2-(butoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol
CID 516052
[(2R,3R,4R,5R)-5-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl acetate
CID 10551166
[(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-2-yl]methyl benzoate
CID 10816761
[4-acetyloxy-5-hydroxy-2-(methoxymethyl)-6-methyloxan-3-yl] acetate
CID 129093778
[(2R,3S,4R,5R)-5-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 11467618
[2,3-diacetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl]methyl acetate
CID 54404171

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-4-hydroxy-2-(methoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3S,4R,5R)-4-hydroxy-2-(methoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate (CID 21307920) is [(2R,3S,4R,5R)-4-hydroxy-2-(methoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5R)-4-hydroxy-2-(methoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5R)-4-hydroxy-2-(methoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate is COC[C@H]1O[C@@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R)-4-hydroxy-2-(methoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate?
The InChIKey is AFTWSSFIJUIWPJ-AAVRWANBSA-N. The full InChI is InChI=1S/C15H15Cl3N2O5/c1-6(21)24-13-11(5-23-2)25-14(12(13)22)20-10-4-8(17)7(16)3-9(10)19-15(20)18/h3-4,11-14,22H,5H2,1-2H3/t11-,12-,13-,14-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-4-hydroxy-2-(methoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate?
[(2R,3S,4R,5R)-4-hydroxy-2-(methoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate has a molecular weight of 409.65 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-4-hydroxy-2-(methoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate is sourced from PubChem (CID 21307920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).