(2S,3R,4S,5S,6R)-2-[[1-(2-butyloctyl)triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H39N3O6 — CID 102450681

IUPAC(2S,3R,4S,5S,6R)-2-[[1-(2-butyloctyl)triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCC(CCCC)Cn1cc(CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1
InChIInChI=1S/C21H39N3O6/c1-3-5-7-8-10-15(9-6-4-2)11-24-12-16(22-23-24)14-29-21-20(28)19(27)18(26)17(13-25)30-21/h12,15,17-21,25-28H,3-11,13-14H2,1-2H3/t15?,17-,18-,19+,20-,21+/m1/s1
InChIKeyGLMOXZUAZSOMPL-GGWAWNLDSA-N
MW429.56 g/mol
LogP1.37
Rot. Bonds14

About (2S,3R,4S,5S,6R)-2-[[1-(2-butyloctyl)triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[[1-(2-butyloctyl)triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 102450681) has the molecular formula C21H39N3O6 and a molecular weight of 429.56 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[[1-(2-butyloctyl)triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[[1-(2-butyloctyl)triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID102450681
Molecular FormulaC21H39N3O6
Molecular Weight429.56 g/mol
Exact Mass429.28
IUPAC Name(2S,3R,4S,5S,6R)-2-[[1-(2-butyloctyl)triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCC(CCCC)Cn1cc(CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1
InChIInChI=1S/C21H39N3O6/c1-3-5-7-8-10-15(9-6-4-2)11-24-12-16(22-23-24)14-29-21-20(28)19(27)18(26)17(13-25)30-21/h12,15,17-21,25-28H,3-11,13-14H2,1-2H3/t15?,17-,18-,19+,20-,21+/m1/s1
InChIKeyGLMOXZUAZSOMPL-GGWAWNLDSA-N
XLogP1.37
TPSA130.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R,5R,6R)-5-amino-2-(hydroxymethyl)-6-[(1-tetradecyltriazol-4-yl)methoxy]oxane-3,4-diol
CID 53466618
(2R,3R,4S,5R,6S)-2-[(1-octadecyltriazol-4-yl)methoxy]-6-[[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1-octadecyltriazol-4-yl)methoxy]oxan-2-yl]methyldisulfanyl]methyl]oxane-3,4,5-triol
CID 102266803
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-octyldodecoxy)oxane-3,4,5-triol
CID 11856724
2-(hydroxymethyl)-6-methoxy-4,5-bis[(1-octyltriazol-4-yl)methoxy]oxan-3-ol
CID 71588093
(2S,3S,4S,5S,6R)-2-[2-[2-[2-[2-[2-[2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 139212609
(3R,4R,5R)-2-(2-hexyldodecoxy)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67082078
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[1-[[4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-2-yl]methyl]triazol-4-yl]methoxy]oxane-3,4,5-triol
CID 122203978
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]oxane-3,4,5-triol
CID 122394152
(2S,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6R)-2-[2-[4-[[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59053329
(2S,3S,5R)-2-[(3S)-3,4-dihydroxynonoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118118080
(2R,3R,4S,5S,6R)-2-decan-5-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175684637
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-octadecan-8-yloxyoxane-3,4,5-triol
CID 22843670

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[[1-(2-butyloctyl)triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[[1-(2-butyloctyl)triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 102450681) is (2S,3R,4S,5S,6R)-2-[[1-(2-butyloctyl)triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[[1-(2-butyloctyl)triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[[1-(2-butyloctyl)triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCC(CCCC)Cn1cc(CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[[1-(2-butyloctyl)triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is GLMOXZUAZSOMPL-GGWAWNLDSA-N. The full InChI is InChI=1S/C21H39N3O6/c1-3-5-7-8-10-15(9-6-4-2)11-24-12-16(22-23-24)14-29-21-20(28)19(27)18(26)17(13-25)30-21/h12,15,17-21,25-28H,3-11,13-14H2,1-2H3/t15?,17-,18-,19+,20-,21+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[[1-(2-butyloctyl)triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[[1-(2-butyloctyl)triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 429.56 g/mol, XLogP of 1.37, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[[1-(2-butyloctyl)triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 102450681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).