2',2',6',6'-tetramethyl-1'-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]

C26H39NO5 — CID 58759296

About 2',2',6',6'-tetramethyl-1'-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]

2',2',6',6'-tetramethyl-1'-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine] (PubChem CID 58759296) has the molecular formula C26H39NO5 and a molecular weight of 445.60 g/mol. Its IUPAC name is 2',2',6',6'-tetramethyl-1'-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine].

Molecular Properties

• Compound Name: 2',2',6',6'-tetramethyl-1'-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]
• PubChem CID: 58759296
• Molecular Formula: C26H39NO5
• Molecular Weight: 445.60 g/mol
• Exact Mass: 445.28
• IUPAC Name: 2',2',6',6'-tetramethyl-1'-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]
• SMILES: CC(ON1C(C)(C)CC2(CC1(C)C)OC1CCCCC1O2)c1ccc(OCC2CO2)cc1
• InChI: InChI=1S/C26H39NO5/c1-18(19-10-12-20(13-11-19)28-14-21-15-29-21)32-27-24(2,3)16-26(17-25(27,4)5)30-22-8-6-7-9-23(22)31-26/h10-13,18,21-23H,6-9,14-17H2,1-5H3
• InChIKey: GGUKIRVYPLJWPS-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 52.69 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.60
LogP ≤ 5	5.16
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 2',2',6',6'-tetramethyl-1'-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]?

The IUPAC name of 2',2',6',6'-tetramethyl-1'-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine] (CID 58759296) is 2',2',6',6'-tetramethyl-1'-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine].

What is the SMILES notation for 2',2',6',6'-tetramethyl-1'-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]?

The canonical SMILES for 2',2',6',6'-tetramethyl-1'-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine] is CC(ON1C(C)(C)CC2(CC1(C)C)OC1CCCCC1O2)c1ccc(OCC2CO2)cc1.

What is the InChIKey of 2',2',6',6'-tetramethyl-1'-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]?

The InChIKey is GGUKIRVYPLJWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO5/c1-18(19-10-12-20(13-11-19)28-14-21-15-29-21)32-27-24(2,3)16-26(17-25(27,4)5)30-22-8-6-7-9-23(22)31-26/h10-13,18,21-23H,6-9,14-17H2,1-5H3.

What are the key properties of 2',2',6',6'-tetramethyl-1'-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]?

2',2',6',6'-tetramethyl-1'-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine] has a molecular weight of 445.60 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2',2',6',6'-tetramethyl-1'-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine] is sourced from PubChem (CID 58759296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).