(2R,3S,4R,5R)-2-(butoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol

C16H19Cl3N2O4 — CID 516052

IUPAC(2R,3S,4R,5R)-2-(butoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol
SMILESCCCCOC[C@H]1O[C@@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H19Cl3N2O4/c1-2-3-4-24-7-12-13(22)14(23)15(25-12)21-11-6-9(18)8(17)5-10(11)20-16(21)19/h5-6,12-15,22-23H,2-4,7H2,1H3/t12-,13-,14-,15-/m1/s1
InChIKeyDBSYFNJEICYWMS-KBUPBQIOSA-N
MW409.70 g/mol
LogP3.43
Rot. Bonds6

About (2R,3S,4R,5R)-2-(butoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol

(2R,3S,4R,5R)-2-(butoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol (PubChem CID 516052) has the molecular formula C16H19Cl3N2O4 and a molecular weight of 409.70 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(butoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(butoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol
PubChem CID516052
Molecular FormulaC16H19Cl3N2O4
Molecular Weight409.70 g/mol
Exact Mass408.04
IUPAC Name(2R,3S,4R,5R)-2-(butoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol
SMILESCCCCOC[C@H]1O[C@@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H19Cl3N2O4/c1-2-3-4-24-7-12-13(22)14(23)15(25-12)21-11-6-9(18)8(17)5-10(11)20-16(21)19/h5-6,12-15,22-23H,2-4,7H2,1H3/t12-,13-,14-,15-/m1/s1
InChIKeyDBSYFNJEICYWMS-KBUPBQIOSA-N
XLogP3.43
TPSA76.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.70
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4R)-2-(chloromethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol
CID 46876948
(2S,3S,4R,5R)-2-(bromomethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol
CID 516055
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)-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,3S,4R,5R)-5-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 11467618
(2S,3S,4S,5R)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 126539965
(2R,3R,4S,5S)-2-(chloromethyl)-5-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol
CID 70022413
[(2S,3S,4R,5R)-4-acetyloxy-2-(chloromethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate
CID 516045
(2S,3S,4R,5S)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol;methanol
CID 57413687
[(2S,4S,5R)-3,4-diacetyloxy-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-2-yl]methyl acetate
CID 90838725
[(2R,3S,4R,5R)-5-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-pyrrolidine-2-carboxylate
CID 11456255

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(butoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-(butoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol (CID 516052) is (2R,3S,4R,5R)-2-(butoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(butoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-(butoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol is CCCCOC[C@H]1O[C@@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-(butoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol?
The InChIKey is DBSYFNJEICYWMS-KBUPBQIOSA-N. The full InChI is InChI=1S/C16H19Cl3N2O4/c1-2-3-4-24-7-12-13(22)14(23)15(25-12)21-11-6-9(18)8(17)5-10(11)20-16(21)19/h5-6,12-15,22-23H,2-4,7H2,1H3/t12-,13-,14-,15-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(butoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol?
(2R,3S,4R,5R)-2-(butoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol has a molecular weight of 409.70 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(butoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol is sourced from PubChem (CID 516052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).