methyl 3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazole-4-carboxylate

C12H19N3O8 — CID 11631347

IUPACmethyl 3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazole-4-carboxylate
SMILESCOC(=O)c1cnnn1CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H19N3O8/c1-21-11(20)6-4-13-14-15(6)2-3-22-12-10(19)9(18)8(17)7(5-16)23-12/h4,7-10,12,16-19H,2-3,5H2,1H3/t7-,8-,9+,10+,12+/m1/s1
InChIKeyHAFRHWIDFSQCBV-RWHSBRQSSA-N
MW333.30 g/mol
LogP-3.12
Rot. Bonds6

About methyl 3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazole-4-carboxylate

methyl 3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazole-4-carboxylate (PubChem CID 11631347) has the molecular formula C12H19N3O8 and a molecular weight of 333.30 g/mol. Its IUPAC name is methyl 3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazole-4-carboxylate
PubChem CID11631347
Molecular FormulaC12H19N3O8
Molecular Weight333.30 g/mol
Exact Mass333.12
IUPAC Namemethyl 3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazole-4-carboxylate
SMILESCOC(=O)c1cnnn1CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H19N3O8/c1-21-11(20)6-4-13-14-15(6)2-3-22-12-10(19)9(18)8(17)7(5-16)23-12/h4,7-10,12,16-19H,2-3,5H2,1H3/t7-,8-,9+,10+,12+/m1/s1
InChIKeyHAFRHWIDFSQCBV-RWHSBRQSSA-N
XLogP-3.12
TPSA156.39 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.30
LogP ≤ 5-3.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze methyl 3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazole-4-carboxylate with MolForge

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Related Compounds

methyl 3-(3-hydroxypropyl)triazole-4-carboxylate
CID 115016837
methyl 3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate
CID 77464672
methyl 2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate
CID 68574983
1-(3,5-dimethoxyphenyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone
CID 56983973
methyl 3,4,5-tris[3-[3-[1-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]triazol-4-yl]propanoylamino]propoxy]benzoate
CID 11194220
3,5-bis[[1-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]benzoic acid
CID 126705392
1-[6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]pyrrole-2,5-dione
CID 23397604
methyl 4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 69122434
N-tetradecyl-1-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazole-4-carboxamide
CID 102399262
(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-propoxyoxane-3,4,5-triol
CID 67412488
N-[(2S,3R,4R,5S,6R)-2-[2-[4-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 71467188
(3R,4S,5S,6R)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 18602519

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazole-4-carboxylate?
The IUPAC name of methyl 3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazole-4-carboxylate (CID 11631347) is methyl 3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazole-4-carboxylate?
The canonical SMILES for methyl 3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazole-4-carboxylate is COC(=O)c1cnnn1CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of methyl 3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazole-4-carboxylate?
The InChIKey is HAFRHWIDFSQCBV-RWHSBRQSSA-N. The full InChI is InChI=1S/C12H19N3O8/c1-21-11(20)6-4-13-14-15(6)2-3-22-12-10(19)9(18)8(17)7(5-16)23-12/h4,7-10,12,16-19H,2-3,5H2,1H3/t7-,8-,9+,10+,12+/m1/s1.
What are the key properties of methyl 3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazole-4-carboxylate?
methyl 3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazole-4-carboxylate has a molecular weight of 333.30 g/mol, XLogP of -3.12, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazole-4-carboxylate is sourced from PubChem (CID 11631347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).