1-[4-[3,5-dimethyl-4-[3-(oxiran-2-ylmethoxy)hexan-3-yl]phenyl]-2,6-dimethylphenoxy]-3-[4-[1-[4-[3-[3-[4-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-2,6-dimethylphenyl]hexan-3-yloxy]-2-hydroxypropoxy]phenyl]-1-phenylethyl]phenoxy]propan-2-ol

C76H94O10 — CID 89391597

About 1-[4-[3,5-dimethyl-4-[3-(oxiran-2-ylmethoxy)hexan-3-yl]phenyl]-2,6-dimethylphenoxy]-3-[4-[1-[4-[3-[3-[4-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-2,6-dimethylphenyl]hexan-3-yloxy]-2-hydroxypropoxy]phenyl]-1-phenylethyl]phenoxy]propan-2-ol

1-[4-[3,5-dimethyl-4-[3-(oxiran-2-ylmethoxy)hexan-3-yl]phenyl]-2,6-dimethylphenoxy]-3-[4-[1-[4-[3-[3-[4-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-2,6-dimethylphenyl]hexan-3-yloxy]-2-hydroxypropoxy]phenyl]-1-phenylethyl]phenoxy]propan-2-ol (PubChem CID 89391597) has the molecular formula C76H94O10 and a molecular weight of 1167.58 g/mol. Its IUPAC name is 1-[4-[3,5-dimethyl-4-[3-(oxiran-2-ylmethoxy)hexan-3-yl]phenyl]-2,6-dimethylphenoxy]-3-[4-[1-[4-[3-[3-[4-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-2,6-dimethylphenyl]hexan-3-yloxy]-2-hydroxypropoxy]phenyl]-1-phenylethyl]phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[3,5-dimethyl-4-[3-(oxiran-2-ylmethoxy)hexan-3-yl]phenyl]-2,6-dimethylphenoxy]-3-[4-[1-[4-[3-[3-[4-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-2,6-dimethylphenyl]hexan-3-yloxy]-2-hydroxypropoxy]phenyl]-1-phenylethyl]phenoxy]propan-2-ol
• PubChem CID: 89391597
• Molecular Formula: C76H94O10
• Molecular Weight: 1167.58 g/mol
• Exact Mass: 1166.68
• IUPAC Name: 1-[4-[3,5-dimethyl-4-[3-(oxiran-2-ylmethoxy)hexan-3-yl]phenyl]-2,6-dimethylphenoxy]-3-[4-[1-[4-[3-[3-[4-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-2,6-dimethylphenyl]hexan-3-yloxy]-2-hydroxypropoxy]phenyl]-1-phenylethyl]phenoxy]propan-2-ol
• SMILES: CCCC(CC)(OCC(O)COc1ccc(C(C)(c2ccccc2)c2ccc(OCC(O)COc3c(C)cc(-c4cc(C)c(C(CC)(CCC)OCC5CO5)c(C)c4)cc3C)cc2)cc1)c1c(C)cc(-c2cc(C)c(OCC3CO3)c(C)c2)cc1C
• InChI: InChI=1S/C76H94O10/c1-14-31-75(16-3,70-49(5)33-57(34-50(70)6)60-39-55(11)73(56(12)40-60)84-47-68-45-81-68)85-44-65(78)42-80-67-29-25-63(26-30-67)74(13,61-21-19-18-20-22-61)62-23-27-66(28-24-62)79-41-64(77)43-83-72-53(9)37-59(38-54(72)10)58-35-51(7)71(52(8)36-58)76(17-4,32-15-2)86-48-69-46-82-69/h18-30,33-40,64-65,68-69,77-78H,14-17,31-32,41-48H2,1-13H3
• InChIKey: UNCLCUBBXLZZDH-UHFFFAOYSA-N
• XLogP: 16.12
• TPSA: 120.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 31
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1167.58
LogP ≤ 5	16.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,5-dimethyl-4-[3-(oxiran-2-ylmethoxy)hexan-3-yl]phenyl]-2,6-dimethylphenoxy]-3-[4-[1-[4-[3-[3-[4-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-2,6-dimethylphenyl]hexan-3-yloxy]-2-hydroxypropoxy]phenyl]-1-phenylethyl]phenoxy]propan-2-ol?

The IUPAC name of 1-[4-[3,5-dimethyl-4-[3-(oxiran-2-ylmethoxy)hexan-3-yl]phenyl]-2,6-dimethylphenoxy]-3-[4-[1-[4-[3-[3-[4-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-2,6-dimethylphenyl]hexan-3-yloxy]-2-hydroxypropoxy]phenyl]-1-phenylethyl]phenoxy]propan-2-ol (CID 89391597) is 1-[4-[3,5-dimethyl-4-[3-(oxiran-2-ylmethoxy)hexan-3-yl]phenyl]-2,6-dimethylphenoxy]-3-[4-[1-[4-[3-[3-[4-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-2,6-dimethylphenyl]hexan-3-yloxy]-2-hydroxypropoxy]phenyl]-1-phenylethyl]phenoxy]propan-2-ol.

What is the SMILES notation for 1-[4-[3,5-dimethyl-4-[3-(oxiran-2-ylmethoxy)hexan-3-yl]phenyl]-2,6-dimethylphenoxy]-3-[4-[1-[4-[3-[3-[4-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-2,6-dimethylphenyl]hexan-3-yloxy]-2-hydroxypropoxy]phenyl]-1-phenylethyl]phenoxy]propan-2-ol?

The canonical SMILES for 1-[4-[3,5-dimethyl-4-[3-(oxiran-2-ylmethoxy)hexan-3-yl]phenyl]-2,6-dimethylphenoxy]-3-[4-[1-[4-[3-[3-[4-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-2,6-dimethylphenyl]hexan-3-yloxy]-2-hydroxypropoxy]phenyl]-1-phenylethyl]phenoxy]propan-2-ol is CCCC(CC)(OCC(O)COc1ccc(C(C)(c2ccccc2)c2ccc(OCC(O)COc3c(C)cc(-c4cc(C)c(C(CC)(CCC)OCC5CO5)c(C)c4)cc3C)cc2)cc1)c1c(C)cc(-c2cc(C)c(OCC3CO3)c(C)c2)cc1C.

What is the InChIKey of 1-[4-[3,5-dimethyl-4-[3-(oxiran-2-ylmethoxy)hexan-3-yl]phenyl]-2,6-dimethylphenoxy]-3-[4-[1-[4-[3-[3-[4-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-2,6-dimethylphenyl]hexan-3-yloxy]-2-hydroxypropoxy]phenyl]-1-phenylethyl]phenoxy]propan-2-ol?

The InChIKey is UNCLCUBBXLZZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H94O10/c1-14-31-75(16-3,70-49(5)33-57(34-50(70)6)60-39-55(11)73(56(12)40-60)84-47-68-45-81-68)85-44-65(78)42-80-67-29-25-63(26-30-67)74(13,61-21-19-18-20-22-61)62-23-27-66(28-24-62)79-41-64(77)43-83-72-53(9)37-59(38-54(72)10)58-35-51(7)71(52(8)36-58)76(17-4,32-15-2)86-48-69-46-82-69/h18-30,33-40,64-65,68-69,77-78H,14-17,31-32,41-48H2,1-13H3.

What are the key properties of 1-[4-[3,5-dimethyl-4-[3-(oxiran-2-ylmethoxy)hexan-3-yl]phenyl]-2,6-dimethylphenoxy]-3-[4-[1-[4-[3-[3-[4-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-2,6-dimethylphenyl]hexan-3-yloxy]-2-hydroxypropoxy]phenyl]-1-phenylethyl]phenoxy]propan-2-ol?

1-[4-[3,5-dimethyl-4-[3-(oxiran-2-ylmethoxy)hexan-3-yl]phenyl]-2,6-dimethylphenoxy]-3-[4-[1-[4-[3-[3-[4-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-2,6-dimethylphenyl]hexan-3-yloxy]-2-hydroxypropoxy]phenyl]-1-phenylethyl]phenoxy]propan-2-ol has a molecular weight of 1167.58 g/mol, XLogP of 16.12, 31 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3,5-dimethyl-4-[3-(oxiran-2-ylmethoxy)hexan-3-yl]phenyl]-2,6-dimethylphenoxy]-3-[4-[1-[4-[3-[3-[4-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-2,6-dimethylphenyl]hexan-3-yloxy]-2-hydroxypropoxy]phenyl]-1-phenylethyl]phenoxy]propan-2-ol is sourced from PubChem (CID 89391597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).