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

C52H84N2O8 — CID 58668853

IUPAC3-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
SMILESCCC1(COCCCCCCOCC2(CC)COC3(CC(C)(C)N(OC(C)c4ccccc4)C(C)(C)C3)OC2)COC2(CC(C)(C)N(OC(C)c3ccccc3)C(C)(C)C2)OC1
InChIInChI=1S/C52H84N2O8/c1-13-49(37-57-51(58-38-49)31-45(5,6)53(46(7,8)32-51)61-41(3)43-25-19-17-20-26-43)35-55-29-23-15-16-24-30-56-36-50(14-2)39-59-52(60-40-50)33-47(9,10)54(48(11,12)34-52)62-42(4)44-27-21-18-22-28-44/h17-22,25-28,41-42H,13-16,23-24,29-40H2,1-12H3
InChIKeyBVLAQBFUZJIZDC-UHFFFAOYSA-N
MW865.25 g/mol
LogP11.55
Rot. Bonds19

About 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

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 (PubChem CID 58668853) has the molecular formula C52H84N2O8 and a molecular weight of 865.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID58668853
Molecular FormulaC52H84N2O8
Molecular Weight865.25 g/mol
Exact Mass864.62
IUPAC Name3-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
SMILESCCC1(COCCCCCCOCC2(CC)COC3(CC(C)(C)N(OC(C)c4ccccc4)C(C)(C)C3)OC2)COC2(CC(C)(C)N(OC(C)c3ccccc3)C(C)(C)C2)OC1
InChIInChI=1S/C52H84N2O8/c1-13-49(37-57-51(58-38-49)31-45(5,6)53(46(7,8)32-51)61-41(3)43-25-19-17-20-26-43)35-55-29-23-15-16-24-30-56-36-50(14-2)39-59-52(60-40-50)33-47(9,10)54(48(11,12)34-52)62-42(4)44-27-21-18-22-28-44/h17-22,25-28,41-42H,13-16,23-24,29-40H2,1-12H3
InChIKeyBVLAQBFUZJIZDC-UHFFFAOYSA-N
XLogP11.55
TPSA80.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.25
LogP ≤ 511.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1(COCCCCCCOCC2(CC)COC3(CC(C)(C)N(OC(C)c4ccccc4)C(C)(C)C3)OC2)COC2(CC(C)(C)N(OC(C)c3ccccc3)C(C)(C)C2)OC1.
What is the InChIKey of 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?
The InChIKey is BVLAQBFUZJIZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H84N2O8/c1-13-49(37-57-51(58-38-49)31-45(5,6)53(46(7,8)32-51)61-41(3)43-25-19-17-20-26-43)35-55-29-23-15-16-24-30-56-36-50(14-2)39-59-52(60-40-50)33-47(9,10)54(48(11,12)34-52)62-42(4)44-27-21-18-22-28-44/h17-22,25-28,41-42H,13-16,23-24,29-40H2,1-12H3.
What are the key properties of 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?
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 has a molecular weight of 865.25 g/mol, XLogP of 11.55, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58668853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).