2-[(1'S,3'aS,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-1'-yl]-N,N-dimethylacetamide;2-[(1'R,3'aR,6'aR)-5,5-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-1'-yl]-N,N-dimethylacetamide

C34H54N2O6 — CID 139056676

About 2-[(1'S,3'aS,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-1'-yl]-N,N-dimethylacetamide;2-[(1'R,3'aR,6'aR)-5,5-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-1'-yl]-N,N-dimethylacetamide

2-[(1'S,3'aS,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-1'-yl]-N,N-dimethylacetamide;2-[(1'R,3'aR,6'aR)-5,5-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-1'-yl]-N,N-dimethylacetamide (PubChem CID 139056676) has the molecular formula C34H54N2O6 and a molecular weight of 586.81 g/mol. Its IUPAC name is 2-[(1'S,3'aS,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-1'-yl]-N,N-dimethylacetamide;2-[(1'R,3'aR,6'aR)-5,5-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-1'-yl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[(1'S,3'aS,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-1'-yl]-N,N-dimethylacetamide;2-[(1'R,3'aR,6'aR)-5,5-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-1'-yl]-N,N-dimethylacetamide
• PubChem CID: 139056676
• Molecular Formula: C34H54N2O6
• Molecular Weight: 586.81 g/mol
• Exact Mass: 586.40
• IUPAC Name: 2-[(1'S,3'aS,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-1'-yl]-N,N-dimethylacetamide;2-[(1'R,3'aR,6'aR)-5,5-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-1'-yl]-N,N-dimethylacetamide
• SMILES: CN(C)C(=O)C[C@@H]1C=C[C@H]2CC3(C[C@@H]12)OCC(C)(C)CO3.CN(C)C(=O)C[C@H]1C=C[C@@H]2CC3(C[C@H]12)OCC(C)(C)CO3
• InChI: InChI=1S/2C17H27NO3/c2*1-16(2)10-20-17(21-11-16)8-13-6-5-12(14(13)9-17)7-15(19)18(3)4/h2*5-6,12-14H,7-11H2,1-4H3/t2*12-,13-,14-/m10/s1
• InChIKey: LNLPWSVIVLYFHN-GFGGBERJSA-N
• XLogP: 4.89
• TPSA: 77.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.81
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1'S,3'aS,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-1'-yl]-N,N-dimethylacetamide;2-[(1'R,3'aR,6'aR)-5,5-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-1'-yl]-N,N-dimethylacetamide?

The IUPAC name of 2-[(1'S,3'aS,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-1'-yl]-N,N-dimethylacetamide;2-[(1'R,3'aR,6'aR)-5,5-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-1'-yl]-N,N-dimethylacetamide (CID 139056676) is 2-[(1'S,3'aS,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-1'-yl]-N,N-dimethylacetamide;2-[(1'R,3'aR,6'aR)-5,5-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-1'-yl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[(1'S,3'aS,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-1'-yl]-N,N-dimethylacetamide;2-[(1'R,3'aR,6'aR)-5,5-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-1'-yl]-N,N-dimethylacetamide?

The canonical SMILES for 2-[(1'S,3'aS,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-1'-yl]-N,N-dimethylacetamide;2-[(1'R,3'aR,6'aR)-5,5-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-1'-yl]-N,N-dimethylacetamide is CN(C)C(=O)C[C@@H]1C=C[C@H]2CC3(C[C@@H]12)OCC(C)(C)CO3.CN(C)C(=O)C[C@H]1C=C[C@@H]2CC3(C[C@H]12)OCC(C)(C)CO3.

What is the InChIKey of 2-[(1'S,3'aS,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-1'-yl]-N,N-dimethylacetamide;2-[(1'R,3'aR,6'aR)-5,5-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-1'-yl]-N,N-dimethylacetamide?

The InChIKey is LNLPWSVIVLYFHN-GFGGBERJSA-N. The full InChI is InChI=1S/2C17H27NO3/c2*1-16(2)10-20-17(21-11-16)8-13-6-5-12(14(13)9-17)7-15(19)18(3)4/h2*5-6,12-14H,7-11H2,1-4H3/t2*12-,13-,14-/m10/s1.

What are the key properties of 2-[(1'S,3'aS,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-1'-yl]-N,N-dimethylacetamide;2-[(1'R,3'aR,6'aR)-5,5-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-1'-yl]-N,N-dimethylacetamide?

2-[(1'S,3'aS,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-1'-yl]-N,N-dimethylacetamide;2-[(1'R,3'aR,6'aR)-5,5-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-1'-yl]-N,N-dimethylacetamide has a molecular weight of 586.81 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1'S,3'aS,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-1'-yl]-N,N-dimethylacetamide;2-[(1'R,3'aR,6'aR)-5,5-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-1'-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 139056676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).