methyl 2-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]acetate

C17H21N3O8 — CID 164609427

IUPACmethyl 2-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1
InChIInChI=1S/C17H21N3O8/c1-26-13(22)8-27-10-4-2-9(3-5-10)11-6-20(19-18-11)17-16(25)15(24)14(23)12(7-21)28-17/h2-6,12,14-17,21,23-25H,7-8H2,1H3/t12-,14-,15+,16+,17+/m1/s1
InChIKeyHUCZQGPRWHOFBA-ZUOZUFPHSA-N
MW395.37 g/mol
LogP-1.53
Rot. Bonds6

About methyl 2-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]acetate

methyl 2-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]acetate (PubChem CID 164609427) has the molecular formula C17H21N3O8 and a molecular weight of 395.37 g/mol. Its IUPAC name is methyl 2-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]acetate
PubChem CID164609427
Molecular FormulaC17H21N3O8
Molecular Weight395.37 g/mol
Exact Mass395.13
IUPAC Namemethyl 2-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1
InChIInChI=1S/C17H21N3O8/c1-26-13(22)8-27-10-4-2-9(3-5-10)11-6-20(19-18-11)17-16(25)15(24)14(23)12(7-21)28-17/h2-6,12,14-17,21,23-25H,7-8H2,1H3/t12-,14-,15+,16+,17+/m1/s1
InChIKeyHUCZQGPRWHOFBA-ZUOZUFPHSA-N
XLogP-1.53
TPSA156.39 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.37
LogP ≤ 5-1.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methoxy]oxane-3,4,5-triol
CID 57399085
(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-[4-(4-phenoxyphenyl)triazol-1-yl]propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 137637568
7-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazol-4-yl]methoxy]-4-methylchromen-2-one
CID 145978161
(2R)-2-[(1S)-1-hydroxy-2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one
CID 155514282
(2R)-2-[(1S)-1-hydroxy-2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one
CID 155516439
methyl 2-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]acetate
CID 164609010
ethyl 5-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]pentanoate
CID 164609633
ethyl 7-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]heptanoate
CID 164612017
ethyl 8-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]octanoate
CID 164612742
ethyl 7-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]heptanoate
CID 164613781
2-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]acetic acid
CID 164614408
2-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]acetic acid
CID 164615250

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]acetate (CID 164609427) is methyl 2-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]acetate is COC(=O)COc1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1.
What is the InChIKey of methyl 2-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]acetate?
The InChIKey is HUCZQGPRWHOFBA-ZUOZUFPHSA-N. The full InChI is InChI=1S/C17H21N3O8/c1-26-13(22)8-27-10-4-2-9(3-5-10)11-6-20(19-18-11)17-16(25)15(24)14(23)12(7-21)28-17/h2-6,12,14-17,21,23-25H,7-8H2,1H3/t12-,14-,15+,16+,17+/m1/s1.
What are the key properties of methyl 2-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]acetate?
methyl 2-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]acetate has a molecular weight of 395.37 g/mol, XLogP of -1.53, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]acetate is sourced from PubChem (CID 164609427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).