54,54,56,56-tetramethyl-55-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-55-azaspiro[5.51]heptapentacontane-1,5-diol

C71H131NO5 — CID 87886274

IUPAC54,54,56,56-tetramethyl-55-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-55-azaspiro[5.51]heptapentacontane-1,5-diol
SMILESCC(ON1C(C)(C)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC2(CC1(C)C)C(O)CCCC2O)c1ccc(OCC2CO2)cc1
InChIInChI=1S/C71H131NO5/c1-63(64-54-56-65(57-55-64)75-60-66-61-76-66)77-72-69(2,3)58-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-59-71(62-70(72,4)5)67(73)52-51-53-68(71)74/h54-57,63,66-68,73-74H,6-53,58-62H2,1-5H3
InChIKeyPWCMQBOMEIVGIT-UHFFFAOYSA-N
MW1078.83 g/mol
LogP21.95
Rot. Bonds6

About 54,54,56,56-tetramethyl-55-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-55-azaspiro[5.51]heptapentacontane-1,5-diol

54,54,56,56-tetramethyl-55-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-55-azaspiro[5.51]heptapentacontane-1,5-diol (PubChem CID 87886274) has the molecular formula C71H131NO5 and a molecular weight of 1078.83 g/mol. Its IUPAC name is 54,54,56,56-tetramethyl-55-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-55-azaspiro[5.51]heptapentacontane-1,5-diol.

Molecular Properties

Compound Name54,54,56,56-tetramethyl-55-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-55-azaspiro[5.51]heptapentacontane-1,5-diol
PubChem CID87886274
Molecular FormulaC71H131NO5
Molecular Weight1078.83 g/mol
Exact Mass1078.00
IUPAC Name54,54,56,56-tetramethyl-55-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-55-azaspiro[5.51]heptapentacontane-1,5-diol
SMILESCC(ON1C(C)(C)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC2(CC1(C)C)C(O)CCCC2O)c1ccc(OCC2CO2)cc1
InChIInChI=1S/C71H131NO5/c1-63(64-54-56-65(57-55-64)75-60-66-61-76-66)77-72-69(2,3)58-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-59-71(62-70(72,4)5)67(73)52-51-53-68(71)74/h54-57,63,66-68,73-74H,6-53,58-62H2,1-5H3
InChIKeyPWCMQBOMEIVGIT-UHFFFAOYSA-N
XLogP21.95
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001078.83
LogP ≤ 521.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
4,4-bis(cyclohexylperoxy)-2,2,6,6-tetramethyl-1-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]piperidine
CID 139991340
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
[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[[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
[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
2,2-diethyl-6,6-dimethyl-4,4-dioctoxy-1-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]piperidine
CID 23615011
2-[[4-(1-methoxyethyl)phenoxy]methyl]oxirane
CID 22359743
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
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
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
2,2,6,6-tetramethyl-1-[1-[4-[4-[4-[1-(2,2,6,6-tetramethylpiperidin-1-yl)oxyethyl]phenyl]phenyl]phenyl]ethoxy]piperidine
CID 154573678

Frequently Asked Questions

What is the IUPAC name of 54,54,56,56-tetramethyl-55-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-55-azaspiro[5.51]heptapentacontane-1,5-diol?
The IUPAC name of 54,54,56,56-tetramethyl-55-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-55-azaspiro[5.51]heptapentacontane-1,5-diol (CID 87886274) is 54,54,56,56-tetramethyl-55-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-55-azaspiro[5.51]heptapentacontane-1,5-diol.
What is the SMILES notation for 54,54,56,56-tetramethyl-55-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-55-azaspiro[5.51]heptapentacontane-1,5-diol?
The canonical SMILES for 54,54,56,56-tetramethyl-55-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-55-azaspiro[5.51]heptapentacontane-1,5-diol is CC(ON1C(C)(C)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC2(CC1(C)C)C(O)CCCC2O)c1ccc(OCC2CO2)cc1.
What is the InChIKey of 54,54,56,56-tetramethyl-55-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-55-azaspiro[5.51]heptapentacontane-1,5-diol?
The InChIKey is PWCMQBOMEIVGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H131NO5/c1-63(64-54-56-65(57-55-64)75-60-66-61-76-66)77-72-69(2,3)58-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-59-71(62-70(72,4)5)67(73)52-51-53-68(71)74/h54-57,63,66-68,73-74H,6-53,58-62H2,1-5H3.
What are the key properties of 54,54,56,56-tetramethyl-55-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-55-azaspiro[5.51]heptapentacontane-1,5-diol?
54,54,56,56-tetramethyl-55-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-55-azaspiro[5.51]heptapentacontane-1,5-diol has a molecular weight of 1078.83 g/mol, XLogP of 21.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 54,54,56,56-tetramethyl-55-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-55-azaspiro[5.51]heptapentacontane-1,5-diol is sourced from PubChem (CID 87886274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).