acetic acid;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol

C18H23Cl3N2O10 — CID 21146654

IUPACacetic acid;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol
SMILESCC(=O)O.CC(=O)O.CC(=O)O.OC[C@H]1O[C@@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H11Cl3N2O4.3C2H4O2/c13-4-1-6-7(2-5(4)14)17(12(15)16-6)11-10(20)9(19)8(3-18)21-11;3*1-2(3)4/h1-2,8-11,18-20H,3H2;3*1H3,(H,3,4)/t8-,9-,10-,11-;;;/m1.../s1
InChIKeyJQWMCQRBDRKKPE-HJAKKVHWSA-N
MW533.75 g/mol
LogP1.88
Rot. Bonds2

About acetic acid;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol

acetic acid;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol (PubChem CID 21146654) has the molecular formula C18H23Cl3N2O10 and a molecular weight of 533.75 g/mol. Its IUPAC name is acetic acid;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol.

Molecular Properties

Compound Nameacetic acid;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol
PubChem CID21146654
Molecular FormulaC18H23Cl3N2O10
Molecular Weight533.75 g/mol
Exact Mass532.04
IUPAC Nameacetic acid;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol
SMILESCC(=O)O.CC(=O)O.CC(=O)O.OC[C@H]1O[C@@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H11Cl3N2O4.3C2H4O2/c13-4-1-6-7(2-5(4)14)17(12(15)16-6)11-10(20)9(19)8(3-18)21-11;3*1-2(3)4/h1-2,8-11,18-20H,3H2;3*1H3,(H,3,4)/t8-,9-,10-,11-;;;/m1.../s1
InChIKeyJQWMCQRBDRKKPE-HJAKKVHWSA-N
XLogP1.88
TPSA199.64 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.75
LogP ≤ 51.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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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
(2S,3S,4S,5R)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 126539965
(2S,3S,4R,5S)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol;methanol
CID 57413687
[(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)-2-(butoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol
CID 516052
2-[5,6-dichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]sulfanylacetonitrile
CID 513034
(2S,3S,4R,5S)-2-[5,6-dichloro-2-(cyclohexylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 54173322
(2S,3S,4S,5R)-2-(5,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 3058094
[(2S,3S,4R,5R)-4-acetyloxy-2-(chloromethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate
CID 516045
(2R,3R,4S,5R)-2-[6,7-dichloro-2-(propan-2-ylamino)benzo[f]benzimidazol-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 513640
(3R,4S,5R)-2-[2-[(4-bromophenyl)methylsulfanyl]-5,6-dichlorobenzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46875787

Frequently Asked Questions

What is the IUPAC name of acetic acid;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol?
The IUPAC name of acetic acid;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol (CID 21146654) is acetic acid;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol.
What is the SMILES notation for acetic acid;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol?
The canonical SMILES for acetic acid;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol is CC(=O)O.CC(=O)O.CC(=O)O.OC[C@H]1O[C@@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O.
What is the InChIKey of acetic acid;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol?
The InChIKey is JQWMCQRBDRKKPE-HJAKKVHWSA-N. The full InChI is InChI=1S/C12H11Cl3N2O4.3C2H4O2/c13-4-1-6-7(2-5(4)14)17(12(15)16-6)11-10(20)9(19)8(3-18)21-11;3*1-2(3)4/h1-2,8-11,18-20H,3H2;3*1H3,(H,3,4)/t8-,9-,10-,11-;;;/m1.../s1.
What are the key properties of acetic acid;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol?
acetic acid;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol has a molecular weight of 533.75 g/mol, XLogP of 1.88, 2 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol is sourced from PubChem (CID 21146654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).