3-[4-[[7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methoxy]butoxymethyl]-7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane

C50H80N2O8 — CID 58982426

IUPAC3-[4-[[7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methoxy]butoxymethyl]-7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane
SMILESCCC1(C)CC2(OCC(COCCCCOCC3COC4(CC(C)(CC)N(OC(C)c5ccccc5)C(C)(CC)C4C)O3)O2)C(C)C(C)(CC)N1OC(C)c1ccccc1
InChIInChI=1S/C50H80N2O8/c1-13-45(9)35-49(39(7)47(11,15-3)51(45)59-37(5)41-25-19-17-20-26-41)55-33-43(57-49)31-53-29-23-24-30-54-32-44-34-56-50(58-44)36-46(10,14-2)52(48(12,16-4)40(50)8)60-38(6)42-27-21-18-22-28-42/h17-22,25-28,37-40,43-44H,13-16,23-24,29-36H2,1-12H3
InChIKeyUCZGAAZQOCWVBZ-UHFFFAOYSA-N
MW837.20 g/mol
LogP10.77
Rot. Bonds19

About 3-[4-[[7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methoxy]butoxymethyl]-7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane

3-[4-[[7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methoxy]butoxymethyl]-7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 58982426) has the molecular formula C50H80N2O8 and a molecular weight of 837.20 g/mol. Its IUPAC name is 3-[4-[[7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methoxy]butoxymethyl]-7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name3-[4-[[7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methoxy]butoxymethyl]-7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID58982426
Molecular FormulaC50H80N2O8
Molecular Weight837.20 g/mol
Exact Mass836.59
IUPAC Name3-[4-[[7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methoxy]butoxymethyl]-7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane
SMILESCCC1(C)CC2(OCC(COCCCCOCC3COC4(CC(C)(CC)N(OC(C)c5ccccc5)C(C)(CC)C4C)O3)O2)C(C)C(C)(CC)N1OC(C)c1ccccc1
InChIInChI=1S/C50H80N2O8/c1-13-45(9)35-49(39(7)47(11,15-3)51(45)59-37(5)41-25-19-17-20-26-41)55-33-43(57-49)31-53-29-23-24-30-54-32-44-34-56-50(58-44)36-46(10,14-2)52(48(12,16-4)40(50)8)60-38(6)42-27-21-18-22-28-42/h17-22,25-28,37-40,43-44H,13-16,23-24,29-36H2,1-12H3
InChIKeyUCZGAAZQOCWVBZ-UHFFFAOYSA-N
XLogP10.77
TPSA80.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.20
LogP ≤ 510.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[4-[[7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methoxy]butoxymethyl]-7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methoxy]butoxymethyl]-7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of 3-[4-[[7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methoxy]butoxymethyl]-7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane (CID 58982426) is 3-[4-[[7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methoxy]butoxymethyl]-7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 3-[4-[[7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methoxy]butoxymethyl]-7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for 3-[4-[[7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methoxy]butoxymethyl]-7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane is CCC1(C)CC2(OCC(COCCCCOCC3COC4(CC(C)(CC)N(OC(C)c5ccccc5)C(C)(CC)C4C)O3)O2)C(C)C(C)(CC)N1OC(C)c1ccccc1.
What is the InChIKey of 3-[4-[[7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methoxy]butoxymethyl]-7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is UCZGAAZQOCWVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H80N2O8/c1-13-45(9)35-49(39(7)47(11,15-3)51(45)59-37(5)41-25-19-17-20-26-41)55-33-43(57-49)31-53-29-23-24-30-54-32-44-34-56-50(58-44)36-46(10,14-2)52(48(12,16-4)40(50)8)60-38(6)42-27-21-18-22-28-42/h17-22,25-28,37-40,43-44H,13-16,23-24,29-36H2,1-12H3.
What are the key properties of 3-[4-[[7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methoxy]butoxymethyl]-7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane?
3-[4-[[7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methoxy]butoxymethyl]-7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 837.20 g/mol, XLogP of 10.77, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methoxy]butoxymethyl]-7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 58982426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).