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

C22H31N3O8 — CID 164617267

IUPACethyl 6-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]hexanoate
SMILESCCOC(=O)CCCCCOc1cccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)c1
InChIInChI=1S/C22H31N3O8/c1-2-31-18(27)9-4-3-5-10-32-15-8-6-7-14(11-15)16-12-25(24-23-16)22-21(30)20(29)19(28)17(13-26)33-22/h6-8,11-12,17,19-22,26,28-30H,2-5,9-10,13H2,1H3/t17-,19-,20+,21+,22+/m1/s1
InChIKeyGLKGCAMNHVTYDH-ICGSVKGVSA-N
MW465.50 g/mol
LogP0.42
Rot. Bonds11

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

ethyl 6-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]hexanoate (PubChem CID 164617267) has the molecular formula C22H31N3O8 and a molecular weight of 465.50 g/mol. Its IUPAC name is ethyl 6-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]hexanoate.

Molecular Properties

Compound Nameethyl 6-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]hexanoate
PubChem CID164617267
Molecular FormulaC22H31N3O8
Molecular Weight465.50 g/mol
Exact Mass465.21
IUPAC Nameethyl 6-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]hexanoate
SMILESCCOC(=O)CCCCCOc1cccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)c1
InChIInChI=1S/C22H31N3O8/c1-2-31-18(27)9-4-3-5-10-32-15-8-6-7-14(11-15)16-12-25(24-23-16)22-21(30)20(29)19(28)17(13-26)33-22/h6-8,11-12,17,19-22,26,28-30H,2-5,9-10,13H2,1H3/t17-,19-,20+,21+,22+/m1/s1
InChIKeyGLKGCAMNHVTYDH-ICGSVKGVSA-N
XLogP0.42
TPSA156.39 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.50
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]hexanoate?
The IUPAC name of ethyl 6-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]hexanoate (CID 164617267) is ethyl 6-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]hexanoate.
What is the SMILES notation for ethyl 6-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]hexanoate?
The canonical SMILES for ethyl 6-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]hexanoate is CCOC(=O)CCCCCOc1cccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)c1.
What is the InChIKey of ethyl 6-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]hexanoate?
The InChIKey is GLKGCAMNHVTYDH-ICGSVKGVSA-N. The full InChI is InChI=1S/C22H31N3O8/c1-2-31-18(27)9-4-3-5-10-32-15-8-6-7-14(11-15)16-12-25(24-23-16)22-21(30)20(29)19(28)17(13-26)33-22/h6-8,11-12,17,19-22,26,28-30H,2-5,9-10,13H2,1H3/t17-,19-,20+,21+,22+/m1/s1.
What are the key properties of ethyl 6-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]hexanoate?
ethyl 6-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]hexanoate has a molecular weight of 465.50 g/mol, XLogP of 0.42, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]hexanoate is sourced from PubChem (CID 164617267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).