4-hexyl-1-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(4-hexyltriazol-1-yl)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]triazole

C70H84N6O9 — CID 11542678

IUPAC4-hexyl-1-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(4-hexyltriazol-1-yl)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]triazole
SMILESCCCCCCc1cn(C[C@H]2O[C@H](O[C@H]3O[C@H](Cn4cc(CCCCCC)nn4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)nn1
InChIInChI=1S/C70H84N6O9/c1-3-5-7-27-41-59-43-75(73-71-59)45-61-63(77-47-53-29-15-9-16-30-53)65(79-49-55-33-19-11-20-34-55)67(81-51-57-37-23-13-24-38-57)69(83-61)85-70-68(82-52-58-39-25-14-26-40-58)66(80-50-56-35-21-12-22-36-56)64(78-48-54-31-17-10-18-32-54)62(84-70)46-76-44-60(72-74-76)42-28-8-6-4-2/h9-26,29-40,43-44,61-70H,3-8,27-28,41-42,45-52H2,1-2H3/t61-,62-,63-,64-,65+,66+,67-,68-,69-,70-/m1/s1
InChIKeyMNXPVKBANSBGDL-JBMYPZEWSA-N
MW1153.47 g/mol
LogP12.79
Rot. Bonds34

About 4-hexyl-1-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(4-hexyltriazol-1-yl)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]triazole

4-hexyl-1-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(4-hexyltriazol-1-yl)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]triazole (PubChem CID 11542678) has the molecular formula C70H84N6O9 and a molecular weight of 1153.47 g/mol. Its IUPAC name is 4-hexyl-1-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(4-hexyltriazol-1-yl)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]triazole.

Molecular Properties

Compound Name4-hexyl-1-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(4-hexyltriazol-1-yl)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]triazole
PubChem CID11542678
Molecular FormulaC70H84N6O9
Molecular Weight1153.47 g/mol
Exact Mass1152.63
IUPAC Name4-hexyl-1-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(4-hexyltriazol-1-yl)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]triazole
SMILESCCCCCCc1cn(C[C@H]2O[C@H](O[C@H]3O[C@H](Cn4cc(CCCCCC)nn4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)nn1
InChIInChI=1S/C70H84N6O9/c1-3-5-7-27-41-59-43-75(73-71-59)45-61-63(77-47-53-29-15-9-16-30-53)65(79-49-55-33-19-11-20-34-55)67(81-51-57-37-23-13-24-38-57)69(83-61)85-70-68(82-52-58-39-25-14-26-40-58)66(80-50-56-35-21-12-22-36-56)64(78-48-54-31-17-10-18-32-54)62(84-70)46-76-44-60(72-74-76)42-28-8-6-4-2/h9-26,29-40,43-44,61-70H,3-8,27-28,41-42,45-52H2,1-2H3/t61-,62-,63-,64-,65+,66+,67-,68-,69-,70-/m1/s1
InChIKeyMNXPVKBANSBGDL-JBMYPZEWSA-N
XLogP12.79
TPSA144.49 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds34
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001153.47
LogP ≤ 512.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4-hexyl-1-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(4-hexyltriazol-1-yl)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]triazole with MolForge

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Related Compounds

1-(2-phenylethyl)-4-[[(2S,3R,4S,5R,6R)-6-[[1-(2-phenylethyl)triazol-4-yl]methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]triazole
CID 164620620
(2R,3R,4S,5R,6R)-2-hexadecoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10259591
1-[(2S,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-1-[(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-4-tricosyltriazole
CID 87450394
(1R,2R,3S,4R,5R,6S)-2-[(1-dodecyltriazol-4-yl)methylamino]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 46867952
(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 56651177
2-tridecyl-N-[[(3R,4R,6R)-3,4,5-tris(phenylmethoxy)-6-[(2R,4R,5R)-3,4,5-tris(phenylmethoxy)-6-[(2-tridecylpentadecanoylamino)methyl]oxan-2-yl]oxyoxan-2-yl]methyl]pentadecanamide
CID 89078643
[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[[(2R,3R)-3-methoxy-2-tetradecyloctadecanoyl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl (2R,3R)-3-methoxy-2-tetradecyloctadecanoate
CID 71546208
(3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-[(4-hexyltriazol-1-yl)methyl]-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-[(4-hexyltriazol-1-yl)methyl]-4-hydroxyoxolan-3-yl]oxyoxane-3,4-diol
CID 72950394
(2R,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-[(4-dodecyltriazol-1-yl)methyl]oxane-3,5-diol
CID 90667343
1,4-dioctyltriazole
CID 22628762
[(4R,5S,6S)-4-acetyloxy-3-dodecyl-6-[[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-5-yl] acetate
CID 56651796
2-(4-pentyltriazol-1-yl)-1-phenylethanone
CID 139241367

Frequently Asked Questions

What is the IUPAC name of 4-hexyl-1-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(4-hexyltriazol-1-yl)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]triazole?
The IUPAC name of 4-hexyl-1-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(4-hexyltriazol-1-yl)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]triazole (CID 11542678) is 4-hexyl-1-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(4-hexyltriazol-1-yl)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]triazole.
What is the SMILES notation for 4-hexyl-1-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(4-hexyltriazol-1-yl)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]triazole?
The canonical SMILES for 4-hexyl-1-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(4-hexyltriazol-1-yl)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]triazole is CCCCCCc1cn(C[C@H]2O[C@H](O[C@H]3O[C@H](Cn4cc(CCCCCC)nn4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)nn1.
What is the InChIKey of 4-hexyl-1-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(4-hexyltriazol-1-yl)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]triazole?
The InChIKey is MNXPVKBANSBGDL-JBMYPZEWSA-N. The full InChI is InChI=1S/C70H84N6O9/c1-3-5-7-27-41-59-43-75(73-71-59)45-61-63(77-47-53-29-15-9-16-30-53)65(79-49-55-33-19-11-20-34-55)67(81-51-57-37-23-13-24-38-57)69(83-61)85-70-68(82-52-58-39-25-14-26-40-58)66(80-50-56-35-21-12-22-36-56)64(78-48-54-31-17-10-18-32-54)62(84-70)46-76-44-60(72-74-76)42-28-8-6-4-2/h9-26,29-40,43-44,61-70H,3-8,27-28,41-42,45-52H2,1-2H3/t61-,62-,63-,64-,65+,66+,67-,68-,69-,70-/m1/s1.
What are the key properties of 4-hexyl-1-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(4-hexyltriazol-1-yl)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]triazole?
4-hexyl-1-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(4-hexyltriazol-1-yl)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]triazole has a molecular weight of 1153.47 g/mol, XLogP of 12.79, 34 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-1-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(4-hexyltriazol-1-yl)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]triazole is sourced from PubChem (CID 11542678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).