9-(3,5-didodecoxyphenyl)-3-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,4,8,10-tetraoxaspiro[5.5]undecane

C64H110O18 — CID 51348244

About 9-(3,5-didodecoxyphenyl)-3-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,4,8,10-tetraoxaspiro[5.5]undecane

9-(3,5-didodecoxyphenyl)-3-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,4,8,10-tetraoxaspiro[5.5]undecane (PubChem CID 51348244) has the molecular formula C64H110O18 and a molecular weight of 1167.57 g/mol. Its IUPAC name is 9-(3,5-didodecoxyphenyl)-3-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,4,8,10-tetraoxaspiro[5.5]undecane.

Molecular Properties

• Compound Name: 9-(3,5-didodecoxyphenyl)-3-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,4,8,10-tetraoxaspiro[5.5]undecane
• PubChem CID: 51348244
• Molecular Formula: C64H110O18
• Molecular Weight: 1167.57 g/mol
• Exact Mass: 1166.77
• IUPAC Name: 9-(3,5-didodecoxyphenyl)-3-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,4,8,10-tetraoxaspiro[5.5]undecane
• SMILES: CCCCCCCCCCCCOc1cc(OCCCCCCCCCCCC)cc(C2OCC3(CO2)COC(c2cc(OCCOCCOCCOC)c(OCCOCCOCCOC)c(OCCOCCOCCOC)c2)OC3)c1
• InChI: InChI=1S/C64H110O18/c1-6-8-10-12-14-16-18-20-22-24-26-74-57-46-55(47-58(50-57)75-27-25-23-21-19-17-15-13-11-9-7-2)62-79-51-64(52-80-62)53-81-63(82-54-64)56-48-59(76-43-40-71-37-34-68-31-28-65-3)61(78-45-42-73-39-36-70-33-30-67-5)60(49-56)77-44-41-72-38-35-69-32-29-66-4/h46-50,62-63H,6-45,51-54H2,1-5H3
• InChIKey: BDRHXDMEXMKERN-UHFFFAOYSA-N
• XLogP: 12.24
• TPSA: 166.14 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 56
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1167.57
LogP ≤ 5	12.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(3,5-didodecoxyphenyl)-3-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,4,8,10-tetraoxaspiro[5.5]undecane?

The IUPAC name of 9-(3,5-didodecoxyphenyl)-3-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,4,8,10-tetraoxaspiro[5.5]undecane (CID 51348244) is 9-(3,5-didodecoxyphenyl)-3-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,4,8,10-tetraoxaspiro[5.5]undecane.

What is the SMILES notation for 9-(3,5-didodecoxyphenyl)-3-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,4,8,10-tetraoxaspiro[5.5]undecane?

The canonical SMILES for 9-(3,5-didodecoxyphenyl)-3-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,4,8,10-tetraoxaspiro[5.5]undecane is CCCCCCCCCCCCOc1cc(OCCCCCCCCCCCC)cc(C2OCC3(CO2)COC(c2cc(OCCOCCOCCOC)c(OCCOCCOCCOC)c(OCCOCCOCCOC)c2)OC3)c1.

What is the InChIKey of 9-(3,5-didodecoxyphenyl)-3-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,4,8,10-tetraoxaspiro[5.5]undecane?

The InChIKey is BDRHXDMEXMKERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H110O18/c1-6-8-10-12-14-16-18-20-22-24-26-74-57-46-55(47-58(50-57)75-27-25-23-21-19-17-15-13-11-9-7-2)62-79-51-64(52-80-62)53-81-63(82-54-64)56-48-59(76-43-40-71-37-34-68-31-28-65-3)61(78-45-42-73-39-36-70-33-30-67-5)60(49-56)77-44-41-72-38-35-69-32-29-66-4/h46-50,62-63H,6-45,51-54H2,1-5H3.

What are the key properties of 9-(3,5-didodecoxyphenyl)-3-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,4,8,10-tetraoxaspiro[5.5]undecane?

9-(3,5-didodecoxyphenyl)-3-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,4,8,10-tetraoxaspiro[5.5]undecane has a molecular weight of 1167.57 g/mol, XLogP of 12.24, 56 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3,5-didodecoxyphenyl)-3-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,4,8,10-tetraoxaspiro[5.5]undecane is sourced from PubChem (CID 51348244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).