3,7,9-triethyl-6,7,9-trimethyl-8-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane

C27H43NO5 — CID 91145846

About 3,7,9-triethyl-6,7,9-trimethyl-8-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane

3,7,9-triethyl-6,7,9-trimethyl-8-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 91145846) has the molecular formula C27H43NO5 and a molecular weight of 461.64 g/mol. Its IUPAC name is 3,7,9-triethyl-6,7,9-trimethyl-8-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

• Compound Name: 3,7,9-triethyl-6,7,9-trimethyl-8-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane
• PubChem CID: 91145846
• Molecular Formula: C27H43NO5
• Molecular Weight: 461.64 g/mol
• Exact Mass: 461.31
• IUPAC Name: 3,7,9-triethyl-6,7,9-trimethyl-8-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane
• SMILES: CCC1COC2(CC(C)(CC)N(OCCc3ccc(OCC4CO4)cc3)C(C)(CC)C2C)O1
• InChI: InChI=1S/C27H43NO5/c1-7-22-18-31-27(33-22)19-25(5,8-2)28(26(6,9-3)20(27)4)32-15-14-21-10-12-23(13-11-21)29-16-24-17-30-24/h10-13,20,22,24H,7-9,14-19H2,1-6H3
• InChIKey: HPQPZBIJAJLKAK-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 52.69 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.64
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,7,9-triethyl-6,7,9-trimethyl-8-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane?

The IUPAC name of 3,7,9-triethyl-6,7,9-trimethyl-8-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane (CID 91145846) is 3,7,9-triethyl-6,7,9-trimethyl-8-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane.

What is the SMILES notation for 3,7,9-triethyl-6,7,9-trimethyl-8-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane?

The canonical SMILES for 3,7,9-triethyl-6,7,9-trimethyl-8-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane is CCC1COC2(CC(C)(CC)N(OCCc3ccc(OCC4CO4)cc3)C(C)(CC)C2C)O1.

What is the InChIKey of 3,7,9-triethyl-6,7,9-trimethyl-8-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane?

The InChIKey is HPQPZBIJAJLKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43NO5/c1-7-22-18-31-27(33-22)19-25(5,8-2)28(26(6,9-3)20(27)4)32-15-14-21-10-12-23(13-11-21)29-16-24-17-30-24/h10-13,20,22,24H,7-9,14-19H2,1-6H3.

What are the key properties of 3,7,9-triethyl-6,7,9-trimethyl-8-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane?

3,7,9-triethyl-6,7,9-trimethyl-8-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 461.64 g/mol, XLogP of 5.14, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,7,9-triethyl-6,7,9-trimethyl-8-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 91145846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).