[4-[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-phenylmethoxyoxolan-2-yl]imidazol-1-yl]methyl 2,2-dimethylpropanoate

C21H28N2O6 — CID 101379577

IUPAC[4-[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-phenylmethoxyoxolan-2-yl]imidazol-1-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1cnc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OCc2ccccc2)c1
InChIInChI=1S/C21H28N2O6/c1-21(2,3)20(26)28-13-23-9-15(22-12-23)18-19(17(25)16(10-24)29-18)27-11-14-7-5-4-6-8-14/h4-9,12,16-19,24-25H,10-11,13H2,1-3H3/t16-,17-,18+,19-/m1/s1
InChIKeyYYYNECHNSDKYNW-AKHDSKFASA-N
MW404.46 g/mol
LogP1.81
Rot. Bonds7

About [4-[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-phenylmethoxyoxolan-2-yl]imidazol-1-yl]methyl 2,2-dimethylpropanoate

[4-[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-phenylmethoxyoxolan-2-yl]imidazol-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 101379577) has the molecular formula C21H28N2O6 and a molecular weight of 404.46 g/mol. Its IUPAC name is [4-[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-phenylmethoxyoxolan-2-yl]imidazol-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-phenylmethoxyoxolan-2-yl]imidazol-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID101379577
Molecular FormulaC21H28N2O6
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Name[4-[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-phenylmethoxyoxolan-2-yl]imidazol-1-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1cnc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OCc2ccccc2)c1
InChIInChI=1S/C21H28N2O6/c1-21(2,3)20(26)28-13-23-9-15(22-12-23)18-19(17(25)16(10-24)29-18)27-11-14-7-5-4-6-8-14/h4-9,12,16-19,24-25H,10-11,13H2,1-3H3/t16-,17-,18+,19-/m1/s1
InChIKeyYYYNECHNSDKYNW-AKHDSKFASA-N
XLogP1.81
TPSA103.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R,3R,4S,5R,6S)-3,5,6-trihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 90801317
[(2R,3R,4S,5R)-3,5,6-trihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 91326199
[(2S,3S,4R,5S)-5-(2,2-dimethylpropanoyloxy)-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 154702130
(2S,3S,4S,5S,6R)-6-[(2R,3R,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol
CID 99694818
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-methyl-4-phenylmethoxyoxolan-3-ol
CID 58747870
(2R,3S,4S,5R,6R)-6-(hydroxymethyl)-4-phenylmethoxyoxane-2,3,5-triol
CID 10973150
(3S,4R,5S,6S)-6-(hydroxymethyl)-4-phenylmethoxyoxane-2,3,5-triol
CID 154701983
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 102185522
[(2R,3S,4R)-4,6-dihydroxy-3-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 101033677
[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 2,2-dimethylpropanoate
CID 101210422
(2S,3S,4S,5S,6S)-6-(hydroxymethyl)-3-phenylmethoxyoxane-2,4,5-triol
CID 91699471
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxane-3,5-diol
CID 10379133

Frequently Asked Questions

What is the IUPAC name of [4-[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-phenylmethoxyoxolan-2-yl]imidazol-1-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [4-[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-phenylmethoxyoxolan-2-yl]imidazol-1-yl]methyl 2,2-dimethylpropanoate (CID 101379577) is [4-[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-phenylmethoxyoxolan-2-yl]imidazol-1-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-phenylmethoxyoxolan-2-yl]imidazol-1-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [4-[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-phenylmethoxyoxolan-2-yl]imidazol-1-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCn1cnc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OCc2ccccc2)c1.
What is the InChIKey of [4-[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-phenylmethoxyoxolan-2-yl]imidazol-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is YYYNECHNSDKYNW-AKHDSKFASA-N. The full InChI is InChI=1S/C21H28N2O6/c1-21(2,3)20(26)28-13-23-9-15(22-12-23)18-19(17(25)16(10-24)29-18)27-11-14-7-5-4-6-8-14/h4-9,12,16-19,24-25H,10-11,13H2,1-3H3/t16-,17-,18+,19-/m1/s1.
What are the key properties of [4-[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-phenylmethoxyoxolan-2-yl]imidazol-1-yl]methyl 2,2-dimethylpropanoate?
[4-[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-phenylmethoxyoxolan-2-yl]imidazol-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 404.46 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-phenylmethoxyoxolan-2-yl]imidazol-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 101379577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).