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

C29H47NO5 — CID 91293268

IUPAC3,3,10,10-tetraethyl-8,8-dimethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane
SMILESCCC1(CC)COC2(CC(C)(C)N(OCCc3ccc(OCC4CO4)cc3)C(CC)(CC)C2)OC1
InChIInChI=1S/C29H47NO5/c1-7-27(8-2)21-33-29(34-22-27)19-26(5,6)30(28(9-3,10-4)20-29)35-16-15-23-11-13-24(14-12-23)31-17-25-18-32-25/h11-14,25H,7-10,15-22H2,1-6H3
InChIKeyVKGODXDEUMLIFI-UHFFFAOYSA-N
MW489.70 g/mol
LogP5.92
Rot. Bonds11

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

3,3,10,10-tetraethyl-8,8-dimethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane (PubChem CID 91293268) has the molecular formula C29H47NO5 and a molecular weight of 489.70 g/mol. Its IUPAC name is 3,3,10,10-tetraethyl-8,8-dimethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name3,3,10,10-tetraethyl-8,8-dimethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane
PubChem CID91293268
Molecular FormulaC29H47NO5
Molecular Weight489.70 g/mol
Exact Mass489.35
IUPAC Name3,3,10,10-tetraethyl-8,8-dimethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane
SMILESCCC1(CC)COC2(CC(C)(C)N(OCCc3ccc(OCC4CO4)cc3)C(CC)(CC)C2)OC1
InChIInChI=1S/C29H47NO5/c1-7-27(8-2)21-33-29(34-22-27)19-26(5,6)30(28(9-3,10-4)20-29)35-16-15-23-11-13-24(14-12-23)31-17-25-18-32-25/h11-14,25H,7-10,15-22H2,1-6H3
InChIKeyVKGODXDEUMLIFI-UHFFFAOYSA-N
XLogP5.92
TPSA52.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.70
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,10,10-tetraethyl-8,8-dimethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane?
The IUPAC name of 3,3,10,10-tetraethyl-8,8-dimethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane (CID 91293268) is 3,3,10,10-tetraethyl-8,8-dimethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for 3,3,10,10-tetraethyl-8,8-dimethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane?
The canonical SMILES for 3,3,10,10-tetraethyl-8,8-dimethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane is CCC1(CC)COC2(CC(C)(C)N(OCCc3ccc(OCC4CO4)cc3)C(CC)(CC)C2)OC1.
What is the InChIKey of 3,3,10,10-tetraethyl-8,8-dimethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane?
The InChIKey is VKGODXDEUMLIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47NO5/c1-7-27(8-2)21-33-29(34-22-27)19-26(5,6)30(28(9-3,10-4)20-29)35-16-15-23-11-13-24(14-12-23)31-17-25-18-32-25/h11-14,25H,7-10,15-22H2,1-6H3.
What are the key properties of 3,3,10,10-tetraethyl-8,8-dimethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane?
3,3,10,10-tetraethyl-8,8-dimethyl-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 5.92, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,10,10-tetraethyl-8,8-dimethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 91293268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).