[(2R,3R,4S,5R)-5-(3-methylimidazol-3-ium-1-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol chloride

C23H27ClN2O4 — CID 90276913

IUPAC[(2R,3R,4S,5R)-5-(3-methylimidazol-3-ium-1-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol chloride
SMILESC[n+]1ccn([C@@H]2O[C@H](CO)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)c1.[Cl-]
InChIInChI=1S/C23H27N2O4.ClH/c1-24-12-13-25(17-24)23-22(28-16-19-10-6-3-7-11-19)21(20(14-26)29-23)27-15-18-8-4-2-5-9-18;/h2-13,17,20-23,26H,14-16H2,1H3;1H/q+1;/p-1/t20-,21-,22+,23-;/m1./s1
InChIKeyRDUKRQMYPFKDDE-IDWCSQIQSA-M
MW430.93 g/mol
LogP-0.62
Rot. Bonds8

About [(2R,3R,4S,5R)-5-(3-methylimidazol-3-ium-1-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol chloride

[(2R,3R,4S,5R)-5-(3-methylimidazol-3-ium-1-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol chloride (PubChem CID 90276913) has the molecular formula C23H27ClN2O4 and a molecular weight of 430.93 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-(3-methylimidazol-3-ium-1-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol chloride.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-5-(3-methylimidazol-3-ium-1-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol chloride
PubChem CID90276913
Molecular FormulaC23H27ClN2O4
Molecular Weight430.93 g/mol
Exact Mass430.17
IUPAC Name[(2R,3R,4S,5R)-5-(3-methylimidazol-3-ium-1-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol chloride
SMILESC[n+]1ccn([C@@H]2O[C@H](CO)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)c1.[Cl-]
InChIInChI=1S/C23H27N2O4.ClH/c1-24-12-13-25(17-24)23-22(28-16-19-10-6-3-7-11-19)21(20(14-26)29-23)27-15-18-8-4-2-5-9-18;/h2-13,17,20-23,26H,14-16H2,1H3;1H/q+1;/p-1/t20-,21-,22+,23-;/m1./s1
InChIKeyRDUKRQMYPFKDDE-IDWCSQIQSA-M
XLogP-0.62
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.93
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5R)-5-(3-methylimidazol-3-ium-1-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol
CID 90276914
[(2S,3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 170405483
[5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 76600599
[(3R,4S,6S)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 90698925
[(2R,3R,4R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol
CID 101100529
[(2R,3R,4S,5R)-5-(bromomethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol
CID 13009797
[(2R,3R,4R,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 23245862
[(2R,3S,4S,5R)-6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 11576051
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
(2S,3R,4R,5R)-5-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxolan-3-ol
CID 10800923
2-(hydroxymethyl)-6-[2-(hydroxymethyl)-6-methoxy-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-3,5-bis(phenylmethoxy)oxan-4-ol
CID 13093593
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-6-methoxy-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-3,5-bis(phenylmethoxy)oxan-4-ol
CID 163077178

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-5-(3-methylimidazol-3-ium-1-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol chloride?
The IUPAC name of [(2R,3R,4S,5R)-5-(3-methylimidazol-3-ium-1-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol chloride (CID 90276913) is [(2R,3R,4S,5R)-5-(3-methylimidazol-3-ium-1-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol chloride.
What is the SMILES notation for [(2R,3R,4S,5R)-5-(3-methylimidazol-3-ium-1-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol chloride?
The canonical SMILES for [(2R,3R,4S,5R)-5-(3-methylimidazol-3-ium-1-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol chloride is C[n+]1ccn([C@@H]2O[C@H](CO)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)c1.[Cl-].
What is the InChIKey of [(2R,3R,4S,5R)-5-(3-methylimidazol-3-ium-1-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol chloride?
The InChIKey is RDUKRQMYPFKDDE-IDWCSQIQSA-M. The full InChI is InChI=1S/C23H27N2O4.ClH/c1-24-12-13-25(17-24)23-22(28-16-19-10-6-3-7-11-19)21(20(14-26)29-23)27-15-18-8-4-2-5-9-18;/h2-13,17,20-23,26H,14-16H2,1H3;1H/q+1;/p-1/t20-,21-,22+,23-;/m1./s1.
What are the key properties of [(2R,3R,4S,5R)-5-(3-methylimidazol-3-ium-1-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol chloride?
[(2R,3R,4S,5R)-5-(3-methylimidazol-3-ium-1-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol chloride has a molecular weight of 430.93 g/mol, XLogP of -0.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-5-(3-methylimidazol-3-ium-1-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol chloride is sourced from PubChem (CID 90276913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).