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

C28H45NO5 — CID 91349409

IUPAC3,10,10-triethyl-3,8,8-trimethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane
SMILESCCC1(C)COC2(CC(C)(C)N(OCCc3ccc(OCC4CO4)cc3)C(CC)(CC)C2)OC1
InChIInChI=1S/C28H45NO5/c1-7-26(6)20-32-28(33-21-26)18-25(4,5)29(27(8-2,9-3)19-28)34-15-14-22-10-12-23(13-11-22)30-16-24-17-31-24/h10-13,24H,7-9,14-21H2,1-6H3
InChIKeyAPURWZPYTPUDEK-UHFFFAOYSA-N
MW475.67 g/mol
LogP5.53
Rot. Bonds10

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

3,10,10-triethyl-3,8,8-trimethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane (PubChem CID 91349409) has the molecular formula C28H45NO5 and a molecular weight of 475.67 g/mol. Its IUPAC name is 3,10,10-triethyl-3,8,8-trimethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name3,10,10-triethyl-3,8,8-trimethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane
PubChem CID91349409
Molecular FormulaC28H45NO5
Molecular Weight475.67 g/mol
Exact Mass475.33
IUPAC Name3,10,10-triethyl-3,8,8-trimethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane
SMILESCCC1(C)COC2(CC(C)(C)N(OCCc3ccc(OCC4CO4)cc3)C(CC)(CC)C2)OC1
InChIInChI=1S/C28H45NO5/c1-7-26(6)20-32-28(33-21-26)18-25(4,5)29(27(8-2,9-3)19-28)34-15-14-22-10-12-23(13-11-22)30-16-24-17-31-24/h10-13,24H,7-9,14-21H2,1-6H3
InChIKeyAPURWZPYTPUDEK-UHFFFAOYSA-N
XLogP5.53
TPSA52.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.67
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,10,10-triethyl-3,8,8-trimethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane?
The IUPAC name of 3,10,10-triethyl-3,8,8-trimethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane (CID 91349409) is 3,10,10-triethyl-3,8,8-trimethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for 3,10,10-triethyl-3,8,8-trimethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane?
The canonical SMILES for 3,10,10-triethyl-3,8,8-trimethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane is CCC1(C)COC2(CC(C)(C)N(OCCc3ccc(OCC4CO4)cc3)C(CC)(CC)C2)OC1.
What is the InChIKey of 3,10,10-triethyl-3,8,8-trimethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane?
The InChIKey is APURWZPYTPUDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45NO5/c1-7-26(6)20-32-28(33-21-26)18-25(4,5)29(27(8-2,9-3)19-28)34-15-14-22-10-12-23(13-11-22)30-16-24-17-31-24/h10-13,24H,7-9,14-21H2,1-6H3.
What are the key properties of 3,10,10-triethyl-3,8,8-trimethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane?
3,10,10-triethyl-3,8,8-trimethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane has a molecular weight of 475.67 g/mol, XLogP of 5.53, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10,10-triethyl-3,8,8-trimethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 91349409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).