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

C13H13Cl3N2O4 — CID 46877001

IUPAC(2R,3S,4R)-2-(methoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol
SMILESCOC[C@H]1OC(n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H13Cl3N2O4/c1-21-4-9-10(19)11(20)12(22-9)18-8-3-6(15)5(14)2-7(8)17-13(18)16/h2-3,9-12,19-20H,4H2,1H3/t9-,10-,11-,12?/m1/s1
InChIKeyXMBMJXJVRHQYLU-KBIHSYGRSA-N
MW367.62 g/mol
LogP2.26
Rot. Bonds3

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

(2R,3S,4R)-2-(methoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol (PubChem CID 46877001) has the molecular formula C13H13Cl3N2O4 and a molecular weight of 367.62 g/mol. Its IUPAC name is (2R,3S,4R)-2-(methoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R)-2-(methoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol
PubChem CID46877001
Molecular FormulaC13H13Cl3N2O4
Molecular Weight367.62 g/mol
Exact Mass365.99
IUPAC Name(2R,3S,4R)-2-(methoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol
SMILESCOC[C@H]1OC(n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H13Cl3N2O4/c1-21-4-9-10(19)11(20)12(22-9)18-8-3-6(15)5(14)2-7(8)17-13(18)16/h2-3,9-12,19-20H,4H2,1H3/t9-,10-,11-,12?/m1/s1
InChIKeyXMBMJXJVRHQYLU-KBIHSYGRSA-N
XLogP2.26
TPSA76.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.62
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-2-(methoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R)-2-(methoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol (CID 46877001) is (2R,3S,4R)-2-(methoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R)-2-(methoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R)-2-(methoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol is COC[C@H]1OC(n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R)-2-(methoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol?
The InChIKey is XMBMJXJVRHQYLU-KBIHSYGRSA-N. The full InChI is InChI=1S/C13H13Cl3N2O4/c1-21-4-9-10(19)11(20)12(22-9)18-8-3-6(15)5(14)2-7(8)17-13(18)16/h2-3,9-12,19-20H,4H2,1H3/t9-,10-,11-,12?/m1/s1.
What are the key properties of (2R,3S,4R)-2-(methoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol?
(2R,3S,4R)-2-(methoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol has a molecular weight of 367.62 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-2-(methoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol is sourced from PubChem (CID 46877001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).