3,8,10-triethyl-3,8,10,11-tetramethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane

C29H47NO5 — CID 90861734

IUPAC3,8,10-triethyl-3,8,10,11-tetramethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane
SMILESCCC1(C)COC2(CC(C)(CC)N(OCCc3ccc(OCC4CO4)cc3)C(C)(CC)C2C)OC1
InChIInChI=1S/C29H47NO5/c1-8-26(5)20-33-29(34-21-26)19-27(6,9-2)30(28(7,10-3)22(29)4)35-16-15-23-11-13-24(14-12-23)31-17-25-18-32-25/h11-14,22,25H,8-10,15-21H2,1-7H3
InChIKeyBCQQYNSNVSUHPO-UHFFFAOYSA-N
MW489.70 g/mol
LogP5.78
Rot. Bonds10

About 3,8,10-triethyl-3,8,10,11-tetramethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane

3,8,10-triethyl-3,8,10,11-tetramethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane (PubChem CID 90861734) has the molecular formula C29H47NO5 and a molecular weight of 489.70 g/mol. Its IUPAC name is 3,8,10-triethyl-3,8,10,11-tetramethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name3,8,10-triethyl-3,8,10,11-tetramethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane
PubChem CID90861734
Molecular FormulaC29H47NO5
Molecular Weight489.70 g/mol
Exact Mass489.35
IUPAC Name3,8,10-triethyl-3,8,10,11-tetramethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane
SMILESCCC1(C)COC2(CC(C)(CC)N(OCCc3ccc(OCC4CO4)cc3)C(C)(CC)C2C)OC1
InChIInChI=1S/C29H47NO5/c1-8-26(5)20-33-29(34-21-26)19-27(6,9-2)30(28(7,10-3)22(29)4)35-16-15-23-11-13-24(14-12-23)31-17-25-18-32-25/h11-14,22,25H,8-10,15-21H2,1-7H3
InChIKeyBCQQYNSNVSUHPO-UHFFFAOYSA-N
XLogP5.78
TPSA52.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.70
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,8,10-triethyl-3,8,10,11-tetramethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,8,10-triethyl-3,8,10,11-tetramethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane?
The IUPAC name of 3,8,10-triethyl-3,8,10,11-tetramethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane (CID 90861734) is 3,8,10-triethyl-3,8,10,11-tetramethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for 3,8,10-triethyl-3,8,10,11-tetramethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane?
The canonical SMILES for 3,8,10-triethyl-3,8,10,11-tetramethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane is CCC1(C)COC2(CC(C)(CC)N(OCCc3ccc(OCC4CO4)cc3)C(C)(CC)C2C)OC1.
What is the InChIKey of 3,8,10-triethyl-3,8,10,11-tetramethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane?
The InChIKey is BCQQYNSNVSUHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47NO5/c1-8-26(5)20-33-29(34-21-26)19-27(6,9-2)30(28(7,10-3)22(29)4)35-16-15-23-11-13-24(14-12-23)31-17-25-18-32-25/h11-14,22,25H,8-10,15-21H2,1-7H3.
What are the key properties of 3,8,10-triethyl-3,8,10,11-tetramethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane?
3,8,10-triethyl-3,8,10,11-tetramethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane has a molecular weight of 489.70 g/mol, XLogP of 5.78, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8,10-triethyl-3,8,10,11-tetramethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 90861734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).