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

C58H88N2O14 — CID 58759297

IUPACbis[[3,8,8,10,10-pentamethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl] octanedioate
SMILESCC(ON1C(C)(C)CC2(CC1(C)C)OCC(C)(COC(=O)CCCCCCC(=O)OCC1(C)COC3(CC(C)(C)N(OC(C)c4ccc(OCC5CO5)cc4)C(C)(C)C3)OC1)CO2)c1ccc(OCC2CO2)cc1
InChIInChI=1S/C58H88N2O14/c1-41(43-19-23-45(24-20-43)63-27-47-29-65-47)73-59-51(3,4)31-57(32-52(59,5)6)69-37-55(11,38-70-57)35-67-49(61)17-15-13-14-16-18-50(62)68-36-56(12)39-71-58(72-40-56)33-53(7,8)60(54(9,10)34-58)74-42(2)44-21-25-46(26-22-44)64-28-48-30-66-48/h19-26,41-42,47-48H,13-18,27-40H2,1-12H3
InChIKeyGFZUCLSKYUDKKY-UHFFFAOYSA-N
MW1037.34 g/mol
LogP10.16
Rot. Bonds23

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

bis[[3,8,8,10,10-pentamethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl] octanedioate (PubChem CID 58759297) has the molecular formula C58H88N2O14 and a molecular weight of 1037.34 g/mol. Its IUPAC name is bis[[3,8,8,10,10-pentamethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl] octanedioate.

Molecular Properties

Compound Namebis[[3,8,8,10,10-pentamethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl] octanedioate
PubChem CID58759297
Molecular FormulaC58H88N2O14
Molecular Weight1037.34 g/mol
Exact Mass1036.62
IUPAC Namebis[[3,8,8,10,10-pentamethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl] octanedioate
SMILESCC(ON1C(C)(C)CC2(CC1(C)C)OCC(C)(COC(=O)CCCCCCC(=O)OCC1(C)COC3(CC(C)(C)N(OC(C)c4ccc(OCC5CO5)cc4)C(C)(C)C3)OC1)CO2)c1ccc(OCC2CO2)cc1
InChIInChI=1S/C58H88N2O14/c1-41(43-19-23-45(24-20-43)63-27-47-29-65-47)73-59-51(3,4)31-57(32-52(59,5)6)69-37-55(11,38-70-57)35-67-49(61)17-15-13-14-16-18-50(62)68-36-56(12)39-71-58(72-40-56)33-53(7,8)60(54(9,10)34-58)74-42(2)44-21-25-46(26-22-44)64-28-48-30-66-48/h19-26,41-42,47-48H,13-18,27-40H2,1-12H3
InChIKeyGFZUCLSKYUDKKY-UHFFFAOYSA-N
XLogP10.16
TPSA157.98 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001037.34
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze bis[[3,8,8,10,10-pentamethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl] octanedioate with MolForge

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Related Compounds

[3,8,8,10,10-pentamethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl acetate
CID 58759293
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
2,2,4,4,14,14,16,16-octamethyl-3,15-bis[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-7,11,18,21-tetraoxa-3,15-diazatrispiro[5.2.2.512.29.26]henicosane
CID 58759284
[7,7,9,9-tetramethyl-8-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl benzoate
CID 58759256
3-butyl-3,10,10-triethyl-8,8-dimethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane
CID 23615035
bis[[7,7,9,9-tetramethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl] octanedioate
CID 58982360
2',2',6',6'-tetramethyl-1'-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]
CID 58759296
3,3,8,8,10,10-hexamethyl-9-[1-[3-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane
CID 58891862
4,4-bis(cyclohexylperoxy)-2,2,6,6-tetramethyl-1-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]piperidine
CID 139991340
7,7-diethyl-9,9-dimethyl-3-octyl-8-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane
CID 23615053
54,54,56,56-tetramethyl-55-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-55-azaspiro[5.51]heptapentacontane-1,5-diol
CID 87886274
3,8,10-triethyl-3,8,10,11-tetramethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane
CID 23615030

Frequently Asked Questions

What is the IUPAC name of bis[[3,8,8,10,10-pentamethyl-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[[3,8,8,10,10-pentamethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl] octanedioate (CID 58759297) is bis[[3,8,8,10,10-pentamethyl-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[[3,8,8,10,10-pentamethyl-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[[3,8,8,10,10-pentamethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl] octanedioate is CC(ON1C(C)(C)CC2(CC1(C)C)OCC(C)(COC(=O)CCCCCCC(=O)OCC1(C)COC3(CC(C)(C)N(OC(C)c4ccc(OCC5CO5)cc4)C(C)(C)C3)OC1)CO2)c1ccc(OCC2CO2)cc1.
What is the InChIKey of bis[[3,8,8,10,10-pentamethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl] octanedioate?
The InChIKey is GFZUCLSKYUDKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H88N2O14/c1-41(43-19-23-45(24-20-43)63-27-47-29-65-47)73-59-51(3,4)31-57(32-52(59,5)6)69-37-55(11,38-70-57)35-67-49(61)17-15-13-14-16-18-50(62)68-36-56(12)39-71-58(72-40-56)33-53(7,8)60(54(9,10)34-58)74-42(2)44-21-25-46(26-22-44)64-28-48-30-66-48/h19-26,41-42,47-48H,13-18,27-40H2,1-12H3.
What are the key properties of bis[[3,8,8,10,10-pentamethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl] octanedioate?
bis[[3,8,8,10,10-pentamethyl-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 1037.34 g/mol, XLogP of 10.16, 23 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[3,8,8,10,10-pentamethyl-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 58759297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).