bis[[7,7,9,9-tetramethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl] octanedioate

C48H72N2O10 — CID 58982360

IUPACbis[[7,7,9,9-tetramethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl] octanedioate
SMILESCC(ON1C(C)(C)CC2(CC1(C)C)OCC(COC(=O)CCCCCCC(=O)OCC1COC3(CC(C)(C)N(OC(C)c4ccccc4)C(C)(C)C3)O1)O2)c1ccccc1
InChIInChI=1S/C48H72N2O10/c1-35(37-21-15-13-16-22-37)59-49-43(3,4)31-47(32-44(49,5)6)55-29-39(57-47)27-53-41(51)25-19-11-12-20-26-42(52)54-28-40-30-56-48(58-40)33-45(7,8)50(46(9,10)34-48)60-36(2)38-23-17-14-18-24-38/h13-18,21-24,35-36,39-40H,11-12,19-20,25-34H2,1-10H3
InChIKeyCXYYPSUWYUXNPR-UHFFFAOYSA-N
MW837.11 g/mol
LogP9.33
Rot. Bonds17

About bis[[7,7,9,9-tetramethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl] octanedioate

bis[[7,7,9,9-tetramethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl] octanedioate (PubChem CID 58982360) has the molecular formula C48H72N2O10 and a molecular weight of 837.11 g/mol. Its IUPAC name is bis[[7,7,9,9-tetramethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl] octanedioate.

Molecular Properties

Compound Namebis[[7,7,9,9-tetramethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl] octanedioate
PubChem CID58982360
Molecular FormulaC48H72N2O10
Molecular Weight837.11 g/mol
Exact Mass836.52
IUPAC Namebis[[7,7,9,9-tetramethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl] octanedioate
SMILESCC(ON1C(C)(C)CC2(CC1(C)C)OCC(COC(=O)CCCCCCC(=O)OCC1COC3(CC(C)(C)N(OC(C)c4ccccc4)C(C)(C)C3)O1)O2)c1ccccc1
InChIInChI=1S/C48H72N2O10/c1-35(37-21-15-13-16-22-37)59-49-43(3,4)31-47(32-44(49,5)6)55-29-39(57-47)27-53-41(51)25-19-11-12-20-26-42(52)54-28-40-30-56-48(58-40)33-45(7,8)50(46(9,10)34-48)60-36(2)38-23-17-14-18-24-38/h13-18,21-24,35-36,39-40H,11-12,19-20,25-34H2,1-10H3
InChIKeyCXYYPSUWYUXNPR-UHFFFAOYSA-N
XLogP9.33
TPSA114.46 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500837.11
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[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-decyl-7,7-diethyl-9,9-dimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane
CID 58982381
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
formic acid;3,3,8,8,10,10-hexamethyl-9-(1-phenylethoxy)-1,5-dioxa-9-azaspiro[5.5]undecane
CID 142146379
2-[3-(benzoyloxymethyl)-7,7,9,9-tetramethyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]ethyl benzoate
CID 57119823
[2-ethyl-2,6,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl] heptanoate
CID 21361369
[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[1-[4-[1-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)oxyethyl]phenyl]ethyl] decanedioate
CID 20771162
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 16-methylheptadecanoate
CID 10834719
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 13-methyltetradecanoate
CID 10760747
3-ethyl-3-[6-[[3-ethyl-8,8,10,10-tetramethyl-9-(1-phenylethoxy)-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methoxy]hexoxymethyl]-8,8,10,10-tetramethyl-9-(1-phenylethoxy)-1,5-dioxa-9-azaspiro[5.5]undecane
CID 58668853
[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] tridecanoate
CID 21361323

Frequently Asked Questions

What is the IUPAC name of bis[[7,7,9,9-tetramethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl] octanedioate?
The IUPAC name of bis[[7,7,9,9-tetramethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl] octanedioate (CID 58982360) is bis[[7,7,9,9-tetramethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl] octanedioate.
What is the SMILES notation for bis[[7,7,9,9-tetramethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl] octanedioate?
The canonical SMILES for bis[[7,7,9,9-tetramethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl] octanedioate is CC(ON1C(C)(C)CC2(CC1(C)C)OCC(COC(=O)CCCCCCC(=O)OCC1COC3(CC(C)(C)N(OC(C)c4ccccc4)C(C)(C)C3)O1)O2)c1ccccc1.
What is the InChIKey of bis[[7,7,9,9-tetramethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl] octanedioate?
The InChIKey is CXYYPSUWYUXNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H72N2O10/c1-35(37-21-15-13-16-22-37)59-49-43(3,4)31-47(32-44(49,5)6)55-29-39(57-47)27-53-41(51)25-19-11-12-20-26-42(52)54-28-40-30-56-48(58-40)33-45(7,8)50(46(9,10)34-48)60-36(2)38-23-17-14-18-24-38/h13-18,21-24,35-36,39-40H,11-12,19-20,25-34H2,1-10H3.
What are the key properties of bis[[7,7,9,9-tetramethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl] octanedioate?
bis[[7,7,9,9-tetramethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl] octanedioate has a molecular weight of 837.11 g/mol, XLogP of 9.33, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[7,7,9,9-tetramethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl] octanedioate is sourced from PubChem (CID 58982360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).