methyl 2-hydroxy-2-[1-hydroxy-4,5-bis(phenylmethoxy)pyridin-1-ium-2-yl]acetate

C22H22NO6+ — CID 139364643

IUPACmethyl 2-hydroxy-2-[1-hydroxy-4,5-bis(phenylmethoxy)pyridin-1-ium-2-yl]acetate
SMILESCOC(=O)C(O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c[n+]1O
InChIInChI=1S/C22H22NO6/c1-27-22(25)21(24)18-12-19(28-14-16-8-4-2-5-9-16)20(13-23(18)26)29-15-17-10-6-3-7-11-17/h2-13,21,24,26H,14-15H2,1H3/q+1
InChIKeyAKGKJIIHEZHOIP-UHFFFAOYSA-N
MW396.42 g/mol
LogP2.58
Rot. Bonds8

About methyl 2-hydroxy-2-[1-hydroxy-4,5-bis(phenylmethoxy)pyridin-1-ium-2-yl]acetate

methyl 2-hydroxy-2-[1-hydroxy-4,5-bis(phenylmethoxy)pyridin-1-ium-2-yl]acetate (PubChem CID 139364643) has the molecular formula C22H22NO6+ and a molecular weight of 396.42 g/mol. Its IUPAC name is methyl 2-hydroxy-2-[1-hydroxy-4,5-bis(phenylmethoxy)pyridin-1-ium-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-[1-hydroxy-4,5-bis(phenylmethoxy)pyridin-1-ium-2-yl]acetate
PubChem CID139364643
Molecular FormulaC22H22NO6+
Molecular Weight396.42 g/mol
Exact Mass396.14
IUPAC Namemethyl 2-hydroxy-2-[1-hydroxy-4,5-bis(phenylmethoxy)pyridin-1-ium-2-yl]acetate
SMILESCOC(=O)C(O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c[n+]1O
InChIInChI=1S/C22H22NO6/c1-27-22(25)21(24)18-12-19(28-14-16-8-4-2-5-9-16)20(13-23(18)26)29-15-17-10-6-3-7-11-17/h2-13,21,24,26H,14-15H2,1H3/q+1
InChIKeyAKGKJIIHEZHOIP-UHFFFAOYSA-N
XLogP2.58
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[1-hydroxy-4,5-bis[(4-methoxyphenyl)methoxy]pyridin-1-ium-2-yl]-2-methylpropan-1-ol
CID 134198011
methyl (2S)-2-(2-bromo-6-methyl-3-phenylmethoxyphenyl)-2-hydroxyacetate
CID 131747944
methyl 3-hydroxy-2-(2-phenylmethoxyphenyl)butanoate
CID 11990868
methyl 2-(2-phenylmethoxyphenyl)propanoate
CID 54327103
2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyacetonitrile;methyl 2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyacetate
CID 161338624
[(1R,2S)-1-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-1-hydroxy-3-methoxy-3-oxopropan-2-yl]azanium chloride
CID 11134345
2-[1-hydroxy-4,5-bis(phenylmethoxy)pyridin-1-ium-2-yl]-1,3-oxazole-4-carboxylic acid
CID 140617274
methyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 67862955
4-methoxy-3-phenylmethoxybenzamide
CID 22467475
dimethyl (2R,3S)-2,3-bis(3-methoxy-4-phenylmethoxybenzoyl)butanedioate
CID 11050415
methyl (2S,3S)-2-amino-3-(3-chloro-4-phenylmethoxyphenyl)-3-hydroxypropanoate
CID 11256154
3-methoxy-2-(4-methoxy-2-phenylmethoxyphenyl)-3-oxopropanoic acid
CID 138968259

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-[1-hydroxy-4,5-bis(phenylmethoxy)pyridin-1-ium-2-yl]acetate?
The IUPAC name of methyl 2-hydroxy-2-[1-hydroxy-4,5-bis(phenylmethoxy)pyridin-1-ium-2-yl]acetate (CID 139364643) is methyl 2-hydroxy-2-[1-hydroxy-4,5-bis(phenylmethoxy)pyridin-1-ium-2-yl]acetate.
What is the SMILES notation for methyl 2-hydroxy-2-[1-hydroxy-4,5-bis(phenylmethoxy)pyridin-1-ium-2-yl]acetate?
The canonical SMILES for methyl 2-hydroxy-2-[1-hydroxy-4,5-bis(phenylmethoxy)pyridin-1-ium-2-yl]acetate is COC(=O)C(O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c[n+]1O.
What is the InChIKey of methyl 2-hydroxy-2-[1-hydroxy-4,5-bis(phenylmethoxy)pyridin-1-ium-2-yl]acetate?
The InChIKey is AKGKJIIHEZHOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22NO6/c1-27-22(25)21(24)18-12-19(28-14-16-8-4-2-5-9-16)20(13-23(18)26)29-15-17-10-6-3-7-11-17/h2-13,21,24,26H,14-15H2,1H3/q+1.
What are the key properties of methyl 2-hydroxy-2-[1-hydroxy-4,5-bis(phenylmethoxy)pyridin-1-ium-2-yl]acetate?
methyl 2-hydroxy-2-[1-hydroxy-4,5-bis(phenylmethoxy)pyridin-1-ium-2-yl]acetate has a molecular weight of 396.42 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-[1-hydroxy-4,5-bis(phenylmethoxy)pyridin-1-ium-2-yl]acetate is sourced from PubChem (CID 139364643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).