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

C17H27NO3 — CID 101037867

IUPAC2-[(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
SMILESCN(C)C(=O)C[C@@H]1C=C[C@H]2CC3(C[C@@H]12)OCC(C)(C)CO3
InChIInChI=1S/C17H27NO3/c1-16(2)10-20-17(21-11-16)8-13-6-5-12(14(13)9-17)7-15(19)18(3)4/h5-6,12-14H,7-11H2,1-4H3/t12-,13-,14-/m0/s1
InChIKeyCHHLAYPAYXCPSF-IHRRRGAJSA-N
MW293.41 g/mol
LogP2.45
Rot. Bonds2

About 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'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 101037867) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 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 Name2-[(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 CID101037867
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name2-[(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
SMILESCN(C)C(=O)C[C@@H]1C=C[C@H]2CC3(C[C@@H]12)OCC(C)(C)CO3
InChIInChI=1S/C17H27NO3/c1-16(2)10-20-17(21-11-16)8-13-6-5-12(14(13)9-17)7-15(19)18(3)4/h5-6,12-14H,7-11H2,1-4H3/t12-,13-,14-/m0/s1
InChIKeyCHHLAYPAYXCPSF-IHRRRGAJSA-N
XLogP2.45
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(+/-)-(3'aalpha,4'beta,6'aalpha)-1',3',3'a,6'a-Tetrahydro-5,5,N,N-tetramethyl-spiro[1,3-dioxane-2,2'(1'H)-pentalene]-4'-acetamide
CID 139056676
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
CID 101037868

Frequently Asked Questions

What is the IUPAC name of 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'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 101037867) is 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'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'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.
What is the InChIKey of 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 CHHLAYPAYXCPSF-IHRRRGAJSA-N. The full InChI is InChI=1S/C17H27NO3/c1-16(2)10-20-17(21-11-16)8-13-6-5-12(14(13)9-17)7-15(19)18(3)4/h5-6,12-14H,7-11H2,1-4H3/t12-,13-,14-/m0/s1.
What are the key properties of 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'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 293.41 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 101037867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).