[6-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]-2,2,4,4-tetramethylhexyl] 4-phenylbenzoate

C47H75N3O17 — CID 90701924

IUPAC[6-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]-2,2,4,4-tetramethylhexyl] 4-phenylbenzoate
SMILESCC(C)(CCn1cc(COC(COC(COCC(O)CO)COCC(O)CO)COC(COCC(O)CO)COCC(O)CO)nn1)CC(C)(C)COC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C47H75N3O17/c1-46(2,32-47(3,4)33-67-45(59)36-12-10-35(11-13-36)34-8-6-5-7-9-34)14-15-50-16-37(48-49-50)21-64-44(30-65-42(26-60-22-38(55)17-51)27-61-23-39(56)18-52)31-66-43(28-62-24-40(57)19-53)29-63-25-41(58)20-54/h5-13,16,38-44,51-58H,14-15,17-33H2,1-4H3
InChIKeyZIRXPAQMIWNZKO-UHFFFAOYSA-N
MW954.12 g/mol
LogP0.77
Rot. Bonds38

About [6-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]-2,2,4,4-tetramethylhexyl] 4-phenylbenzoate

[6-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]-2,2,4,4-tetramethylhexyl] 4-phenylbenzoate (PubChem CID 90701924) has the molecular formula C47H75N3O17 and a molecular weight of 954.12 g/mol. Its IUPAC name is [6-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]-2,2,4,4-tetramethylhexyl] 4-phenylbenzoate.

Molecular Properties

Compound Name[6-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]-2,2,4,4-tetramethylhexyl] 4-phenylbenzoate
PubChem CID90701924
Molecular FormulaC47H75N3O17
Molecular Weight954.12 g/mol
Exact Mass953.51
IUPAC Name[6-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]-2,2,4,4-tetramethylhexyl] 4-phenylbenzoate
SMILESCC(C)(CCn1cc(COC(COC(COCC(O)CO)COCC(O)CO)COC(COCC(O)CO)COCC(O)CO)nn1)CC(C)(C)COC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C47H75N3O17/c1-46(2,32-47(3,4)33-67-45(59)36-12-10-35(11-13-36)34-8-6-5-7-9-34)14-15-50-16-37(48-49-50)21-64-44(30-65-42(26-60-22-38(55)17-51)27-61-23-39(56)18-52)31-66-43(28-62-24-40(57)19-53)29-63-25-41(58)20-54/h5-13,16,38-44,51-58H,14-15,17-33H2,1-4H3
InChIKeyZIRXPAQMIWNZKO-UHFFFAOYSA-N
XLogP0.77
TPSA283.46 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds38
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500954.12
LogP ≤ 50.77
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Analyze [6-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]-2,2,4,4-tetramethylhexyl] 4-phenylbenzoate 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-[(3S,4S,6R)-1-hexyl-4-hydroxy-6-(4-methylphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate
CID 46902710
[1-[(2R,4S,5S)-1-hexanoyl-5-hydroxy-2-(4-methylphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
CID 46903158
[1-[(2R,4R,5R)-1-hexyl-5-hydroxy-2-phenylpiperidin-4-yl]triazol-4-yl]methyl benzoate
CID 46902502
[1-[(2R,4R,5R)-1-hexyl-5-hydroxy-2-(4-methylphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
CID 46902511
[1-[(3S,4S,6R)-1-hexanoyl-4-hydroxy-6-(4-methylphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate
CID 46902544
[1-[(2R,4S,5S)-1-hexyl-5-hydroxy-2-(4-methylphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
CID 46902578
[1-[(2R,4S,5S)-1-(cyclohexylmethyl)-5-hydroxy-2-(4-methylphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
CID 46902581
[1-[(3R,4R,6R)-1-hexyl-4-hydroxy-6-phenylpiperidin-3-yl]triazol-4-yl]methyl benzoate
CID 46902600
[1-[(3R,4R,6R)-1-hexyl-4-hydroxy-6-(4-methylphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate
CID 46902608
[1-[(3R,4R,6R)-1-(cyclohexylmethyl)-4-hydroxy-6-(4-methylphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate
CID 46902610
[1-[(3S,4S,6R)-1-hexyl-4-hydroxy-6-phenylpiperidin-3-yl]triazol-4-yl]methyl benzoate
CID 46902701
[1-[(3S,4S,6R)-1-(cyclohexylmethyl)-4-hydroxy-6-(4-methylphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate
CID 46902713

Frequently Asked Questions

What is the IUPAC name of [6-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]-2,2,4,4-tetramethylhexyl] 4-phenylbenzoate?
The IUPAC name of [6-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]-2,2,4,4-tetramethylhexyl] 4-phenylbenzoate (CID 90701924) is [6-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]-2,2,4,4-tetramethylhexyl] 4-phenylbenzoate.
What is the SMILES notation for [6-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]-2,2,4,4-tetramethylhexyl] 4-phenylbenzoate?
The canonical SMILES for [6-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]-2,2,4,4-tetramethylhexyl] 4-phenylbenzoate is CC(C)(CCn1cc(COC(COC(COCC(O)CO)COCC(O)CO)COC(COCC(O)CO)COCC(O)CO)nn1)CC(C)(C)COC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [6-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]-2,2,4,4-tetramethylhexyl] 4-phenylbenzoate?
The InChIKey is ZIRXPAQMIWNZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H75N3O17/c1-46(2,32-47(3,4)33-67-45(59)36-12-10-35(11-13-36)34-8-6-5-7-9-34)14-15-50-16-37(48-49-50)21-64-44(30-65-42(26-60-22-38(55)17-51)27-61-23-39(56)18-52)31-66-43(28-62-24-40(57)19-53)29-63-25-41(58)20-54/h5-13,16,38-44,51-58H,14-15,17-33H2,1-4H3.
What are the key properties of [6-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]-2,2,4,4-tetramethylhexyl] 4-phenylbenzoate?
[6-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]-2,2,4,4-tetramethylhexyl] 4-phenylbenzoate has a molecular weight of 954.12 g/mol, XLogP of 0.77, 38 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]-2,2,4,4-tetramethylhexyl] 4-phenylbenzoate is sourced from PubChem (CID 90701924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).