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

C49H52N6O6 — CID 164620620

IUPAC1-(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
SMILESc1ccc(CCn2cc(COC[C@H]3O[C@H](OCc4cn(CCc5ccccc5)nn4)[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)nn2)cc1
InChIInChI=1S/C49H52N6O6/c1-6-16-38(17-7-1)26-28-54-30-43(50-52-54)35-56-37-45-46(57-32-40-20-10-3-11-21-40)47(58-33-41-22-12-4-13-23-41)48(59-34-42-24-14-5-15-25-42)49(61-45)60-36-44-31-55(53-51-44)29-27-39-18-8-2-9-19-39/h1-25,30-31,45-49H,26-29,32-37H2/t45-,46-,47+,48-,49+/m1/s1
InChIKeyQDLBJZNPIGMPMM-AGCKAGJLSA-N
MW820.99 g/mol
LogP7.57
Rot. Bonds22

About 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

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 (PubChem CID 164620620) has the molecular formula C49H52N6O6 and a molecular weight of 820.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID164620620
Molecular FormulaC49H52N6O6
Molecular Weight820.99 g/mol
Exact Mass820.39
IUPAC Name1-(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
SMILESc1ccc(CCn2cc(COC[C@H]3O[C@H](OCc4cn(CCc5ccccc5)nn4)[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)nn2)cc1
InChIInChI=1S/C49H52N6O6/c1-6-16-38(17-7-1)26-28-54-30-43(50-52-54)35-56-37-45-46(57-32-40-20-10-3-11-21-40)47(58-33-41-22-12-4-13-23-41)48(59-34-42-24-14-5-15-25-42)49(61-45)60-36-44-31-55(53-51-44)29-27-39-18-8-2-9-19-39/h1-25,30-31,45-49H,26-29,32-37H2/t45-,46-,47+,48-,49+/m1/s1
InChIKeyQDLBJZNPIGMPMM-AGCKAGJLSA-N
XLogP7.57
TPSA116.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.99
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-naphthalen-2-yloxyethyl)-4-[[(2S,3R,4S,5R,6R)-6-[[1-(2-naphthalen-2-yloxyethyl)triazol-4-yl]methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]triazole
CID 164620830
(2S,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66864680
(2S,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 14018148
(3-methoxyphenyl)methyl 2-[4-[[(2R,3R,4S,5R,6S)-6-[[1-[2-[(3-methoxyphenyl)methoxy]-2-oxoethyl]triazol-4-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxymethyl]triazol-1-yl]acetate
CID 164617192
2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 3665979
(3S,4R,5R)-2-(2-phenylethoxy)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 102030658
(2R,3R,4S,5S,6R)-5-methoxy-2,3,4-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 165343769
(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
(2S)-3-(4-hydroxyphenyl)-2-[4-[[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]propanoic acid
CID 53321875
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-(3-phenylpropoxy)oxolane
CID 10951628
1,3-bis[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-ol
CID 59819467
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(CCn2cc(COC[C@H]3O[C@H](OCc4cn(CCc5ccccc5)nn4)[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)nn2)cc1.
What is the InChIKey of 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?
The InChIKey is QDLBJZNPIGMPMM-AGCKAGJLSA-N. The full InChI is InChI=1S/C49H52N6O6/c1-6-16-38(17-7-1)26-28-54-30-43(50-52-54)35-56-37-45-46(57-32-40-20-10-3-11-21-40)47(58-33-41-22-12-4-13-23-41)48(59-34-42-24-14-5-15-25-42)49(61-45)60-36-44-31-55(53-51-44)29-27-39-18-8-2-9-19-39/h1-25,30-31,45-49H,26-29,32-37H2/t45-,46-,47+,48-,49+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 820.99 g/mol, XLogP of 7.57, 22 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164620620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).