7,7-diethyl-9,9-dimethyl-8-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-3-(phenylmethoxymethyl)-1,4-dioxa-8-azaspiro[4.5]decane

C32H45NO6 — CID 90774243

About 7,7-diethyl-9,9-dimethyl-8-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-3-(phenylmethoxymethyl)-1,4-dioxa-8-azaspiro[4.5]decane

7,7-diethyl-9,9-dimethyl-8-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-3-(phenylmethoxymethyl)-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 90774243) has the molecular formula C32H45NO6 and a molecular weight of 539.71 g/mol. Its IUPAC name is 7,7-diethyl-9,9-dimethyl-8-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-3-(phenylmethoxymethyl)-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

• Compound Name: 7,7-diethyl-9,9-dimethyl-8-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-3-(phenylmethoxymethyl)-1,4-dioxa-8-azaspiro[4.5]decane
• PubChem CID: 90774243
• Molecular Formula: C32H45NO6
• Molecular Weight: 539.71 g/mol
• Exact Mass: 539.32
• IUPAC Name: 7,7-diethyl-9,9-dimethyl-8-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-3-(phenylmethoxymethyl)-1,4-dioxa-8-azaspiro[4.5]decane
• SMILES: CCC1(CC)CC2(CC(C)(C)N1OCCc1ccc(OCC3CO3)cc1)OCC(COCc1ccccc1)O2
• InChI: InChI=1S/C32H45NO6/c1-5-31(6-2)24-32(37-22-29(39-32)19-34-18-26-10-8-7-9-11-26)23-30(3,4)33(31)38-17-16-25-12-14-27(15-13-25)35-20-28-21-36-28/h7-15,28-29H,5-6,16-24H2,1-4H3
• InChIKey: MARJBWZCPJEBRZ-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 61.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.71
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7,7-diethyl-9,9-dimethyl-8-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-3-(phenylmethoxymethyl)-1,4-dioxa-8-azaspiro[4.5]decane (CID 90774243) is 7,7-diethyl-9,9-dimethyl-8-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-3-(phenylmethoxymethyl)-1,4-dioxa-8-azaspiro[4.5]decane.

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

The canonical SMILES for 7,7-diethyl-9,9-dimethyl-8-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-3-(phenylmethoxymethyl)-1,4-dioxa-8-azaspiro[4.5]decane is CCC1(CC)CC2(CC(C)(C)N1OCCc1ccc(OCC3CO3)cc1)OCC(COCc1ccccc1)O2.

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

The InChIKey is MARJBWZCPJEBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45NO6/c1-5-31(6-2)24-32(37-22-29(39-32)19-34-18-26-10-8-7-9-11-26)23-30(3,4)33(31)38-17-16-25-12-14-27(15-13-25)35-20-28-21-36-28/h7-15,28-29H,5-6,16-24H2,1-4H3.

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

7,7-diethyl-9,9-dimethyl-8-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-3-(phenylmethoxymethyl)-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 539.71 g/mol, XLogP of 5.70, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7,7-diethyl-9,9-dimethyl-8-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-3-(phenylmethoxymethyl)-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 90774243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).