bis[[8,10-diethyl-3,8,10,11-tetramethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl] octanedioate

C64H100N2O14 — CID 58891829

About bis[[8,10-diethyl-3,8,10,11-tetramethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl] octanedioate

bis[[8,10-diethyl-3,8,10,11-tetramethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl] octanedioate (PubChem CID 58891829) has the molecular formula C64H100N2O14 and a molecular weight of 1121.50 g/mol. Its IUPAC name is bis[[8,10-diethyl-3,8,10,11-tetramethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl] octanedioate.

Molecular Properties

• Compound Name: bis[[8,10-diethyl-3,8,10,11-tetramethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl] octanedioate
• PubChem CID: 58891829
• Molecular Formula: C64H100N2O14
• Molecular Weight: 1121.50 g/mol
• Exact Mass: 1120.72
• IUPAC Name: bis[[8,10-diethyl-3,8,10,11-tetramethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl] octanedioate
• SMILES: CCC1(C)CC2(OCC(C)(COC(=O)CCCCCCC(=O)OCC3(C)COC4(CC(C)(CC)N(OC(C)c5ccc(OCC6CO6)cc5)C(C)(CC)C4C)OC3)CO2)C(C)C(C)(CC)N1OC(C)c1ccc(OCC2CO2)cc1
• InChI: InChI=1S/C64H100N2O14/c1-15-59(11)37-63(47(7)61(13,17-3)65(59)79-45(5)49-25-29-51(30-26-49)69-33-53-35-71-53)75-41-57(9,42-76-63)39-73-55(67)23-21-19-20-22-24-56(68)74-40-58(10)43-77-64(78-44-58)38-60(12,16-2)66(62(14,18-4)48(64)8)80-46(6)50-27-31-52(32-28-50)70-34-54-36-72-54/h25-32,45-48,53-54H,15-24,33-44H2,1-14H3
• InChIKey: IMMHJHLXSXFULI-UHFFFAOYSA-N
• XLogP: 12.21
• TPSA: 157.98 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.50
LogP ≤ 5	12.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[[8,10-diethyl-3,8,10,11-tetramethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl] octanedioate?

The IUPAC name of bis[[8,10-diethyl-3,8,10,11-tetramethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl] octanedioate (CID 58891829) is bis[[8,10-diethyl-3,8,10,11-tetramethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl] octanedioate.

What is the SMILES notation for bis[[8,10-diethyl-3,8,10,11-tetramethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl] octanedioate?

The canonical SMILES for bis[[8,10-diethyl-3,8,10,11-tetramethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl] octanedioate is CCC1(C)CC2(OCC(C)(COC(=O)CCCCCCC(=O)OCC3(C)COC4(CC(C)(CC)N(OC(C)c5ccc(OCC6CO6)cc5)C(C)(CC)C4C)OC3)CO2)C(C)C(C)(CC)N1OC(C)c1ccc(OCC2CO2)cc1.

What is the InChIKey of bis[[8,10-diethyl-3,8,10,11-tetramethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl] octanedioate?

The InChIKey is IMMHJHLXSXFULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H100N2O14/c1-15-59(11)37-63(47(7)61(13,17-3)65(59)79-45(5)49-25-29-51(30-26-49)69-33-53-35-71-53)75-41-57(9,42-76-63)39-73-55(67)23-21-19-20-22-24-56(68)74-40-58(10)43-77-64(78-44-58)38-60(12,16-2)66(62(14,18-4)48(64)8)80-46(6)50-27-31-52(32-28-50)70-34-54-36-72-54/h25-32,45-48,53-54H,15-24,33-44H2,1-14H3.

What are the key properties of bis[[8,10-diethyl-3,8,10,11-tetramethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl] octanedioate?

bis[[8,10-diethyl-3,8,10,11-tetramethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl] octanedioate has a molecular weight of 1121.50 g/mol, XLogP of 12.21, 27 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis[[8,10-diethyl-3,8,10,11-tetramethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl] octanedioate is sourced from PubChem (CID 58891829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).