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

C16H17Cl3N2O5 — CID 21307914

IUPAC[(2R,3R,4R,5R)-5-(ethoxymethyl)-4-hydroxy-2-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate
SMILESCCOC[C@H]1O[C@@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@H](OC(C)=O)[C@@H]1O
InChIInChI=1S/C16H17Cl3N2O5/c1-3-24-6-12-13(23)14(25-7(2)22)15(26-12)21-11-5-9(18)8(17)4-10(11)20-16(21)19/h4-5,12-15,23H,3,6H2,1-2H3/t12-,13-,14-,15-/m1/s1
InChIKeyLVPCTYUHIFPKBO-KBUPBQIOSA-N
MW423.68 g/mol
LogP3.22
Rot. Bonds5

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

[(2R,3R,4R,5R)-5-(ethoxymethyl)-4-hydroxy-2-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate (PubChem CID 21307914) has the molecular formula C16H17Cl3N2O5 and a molecular weight of 423.68 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(ethoxymethyl)-4-hydroxy-2-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(ethoxymethyl)-4-hydroxy-2-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate
PubChem CID21307914
Molecular FormulaC16H17Cl3N2O5
Molecular Weight423.68 g/mol
Exact Mass422.02
IUPAC Name[(2R,3R,4R,5R)-5-(ethoxymethyl)-4-hydroxy-2-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate
SMILESCCOC[C@H]1O[C@@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@H](OC(C)=O)[C@@H]1O
InChIInChI=1S/C16H17Cl3N2O5/c1-3-24-6-12-13(23)14(25-7(2)22)15(26-12)21-11-5-9(18)8(17)4-10(11)20-16(21)19/h4-5,12-15,23H,3,6H2,1-2H3/t12-,13-,14-,15-/m1/s1
InChIKeyLVPCTYUHIFPKBO-KBUPBQIOSA-N
XLogP3.22
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.68
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2R,3R,4R,5R)-5-(ethoxymethyl)-4-hydroxy-2-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate with MolForge

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Related Compounds

[(2S,3S,4R,5R)-4-acetyloxy-2-(chloromethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate
CID 516045
[(2R,3S,4R,5R)-4-hydroxy-2-(methoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate
CID 21307920
[(2S,4S,5R)-3,4-diacetyloxy-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-2-yl]methyl acetate
CID 90838725
(2R,3S,4R,5R)-2-(butoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol
CID 516052
acetic acid;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol
CID 21146654
[(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
[(2R,3R,4R,5R)-5-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl acetate
CID 10551166
(2S,3S,4R,5R)-2-(bromomethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol
CID 516055
[(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-2-yl]methyl benzoate
CID 10816761
[(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
2,5,6-trichloro-1-[(2R,3S,4R,5R)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]benzimidazole
CID 73345261

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(ethoxymethyl)-4-hydroxy-2-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R)-5-(ethoxymethyl)-4-hydroxy-2-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate (CID 21307914) is [(2R,3R,4R,5R)-5-(ethoxymethyl)-4-hydroxy-2-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(ethoxymethyl)-4-hydroxy-2-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(ethoxymethyl)-4-hydroxy-2-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate is CCOC[C@H]1O[C@@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@H](OC(C)=O)[C@@H]1O.
What is the InChIKey of [(2R,3R,4R,5R)-5-(ethoxymethyl)-4-hydroxy-2-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate?
The InChIKey is LVPCTYUHIFPKBO-KBUPBQIOSA-N. The full InChI is InChI=1S/C16H17Cl3N2O5/c1-3-24-6-12-13(23)14(25-7(2)22)15(26-12)21-11-5-9(18)8(17)4-10(11)20-16(21)19/h4-5,12-15,23H,3,6H2,1-2H3/t12-,13-,14-,15-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(ethoxymethyl)-4-hydroxy-2-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate?
[(2R,3R,4R,5R)-5-(ethoxymethyl)-4-hydroxy-2-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate has a molecular weight of 423.68 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(ethoxymethyl)-4-hydroxy-2-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate is sourced from PubChem (CID 21307914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).