methyl (1'S,2'S,6'R,7'R)-5,5-dimethyl-7',9'-bis(trimethylsilyl)spiro[1,3-dioxane-2,10'-3-azatricyclo[5.2.1.02,6]deca-3,8-diene]-1'-carboxylate

C22H37NO4Si2 — CID 102253825

IUPACmethyl (1'S,2'S,6'R,7'R)-5,5-dimethyl-7',9'-bis(trimethylsilyl)spiro[1,3-dioxane-2,10'-3-azatricyclo[5.2.1.02,6]deca-3,8-diene]-1'-carboxylate
SMILESCOC(=O)[C@]12C([Si](C)(C)C)=C[C@]([Si](C)(C)C)([C@@H]3CC=N[C@@H]31)C21OCC(C)(C)CO1
InChIInChI=1S/C22H37NO4Si2/c1-19(2)13-26-22(27-14-19)20(29(7,8)9)12-16(28(4,5)6)21(22,18(24)25-3)17-15(20)10-11-23-17/h11-12,15,17H,10,13-14H2,1-9H3/t15-,17+,20+,21+/m1/s1
InChIKeyPVHGBTJJACGGOQ-GWKIZSTFSA-N
MW435.71 g/mol
LogP4.28
Rot. Bonds3

About methyl (1'S,2'S,6'R,7'R)-5,5-dimethyl-7',9'-bis(trimethylsilyl)spiro[1,3-dioxane-2,10'-3-azatricyclo[5.2.1.02,6]deca-3,8-diene]-1'-carboxylate

methyl (1'S,2'S,6'R,7'R)-5,5-dimethyl-7',9'-bis(trimethylsilyl)spiro[1,3-dioxane-2,10'-3-azatricyclo[5.2.1.02,6]deca-3,8-diene]-1'-carboxylate (PubChem CID 102253825) has the molecular formula C22H37NO4Si2 and a molecular weight of 435.71 g/mol. Its IUPAC name is methyl (1'S,2'S,6'R,7'R)-5,5-dimethyl-7',9'-bis(trimethylsilyl)spiro[1,3-dioxane-2,10'-3-azatricyclo[5.2.1.02,6]deca-3,8-diene]-1'-carboxylate.

Molecular Properties

Compound Namemethyl (1'S,2'S,6'R,7'R)-5,5-dimethyl-7',9'-bis(trimethylsilyl)spiro[1,3-dioxane-2,10'-3-azatricyclo[5.2.1.02,6]deca-3,8-diene]-1'-carboxylate
PubChem CID102253825
Molecular FormulaC22H37NO4Si2
Molecular Weight435.71 g/mol
Exact Mass435.23
IUPAC Namemethyl (1'S,2'S,6'R,7'R)-5,5-dimethyl-7',9'-bis(trimethylsilyl)spiro[1,3-dioxane-2,10'-3-azatricyclo[5.2.1.02,6]deca-3,8-diene]-1'-carboxylate
SMILESCOC(=O)[C@]12C([Si](C)(C)C)=C[C@]([Si](C)(C)C)([C@@H]3CC=N[C@@H]31)C21OCC(C)(C)CO1
InChIInChI=1S/C22H37NO4Si2/c1-19(2)13-26-22(27-14-19)20(29(7,8)9)12-16(28(4,5)6)21(22,18(24)25-3)17-15(20)10-11-23-17/h11-12,15,17H,10,13-14H2,1-9H3/t15-,17+,20+,21+/m1/s1
InChIKeyPVHGBTJJACGGOQ-GWKIZSTFSA-N
XLogP4.28
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.71
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1'S,2'S,6'R,7'R)-5,5-dimethyl-7',9'-bis(trimethylsilyl)spiro[1,3-dioxane-2,10'-3-azatricyclo[5.2.1.02,6]deca-3,8-diene]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1'S,2'S,6'R,7'R)-5,5-dimethyl-7',9'-bis(trimethylsilyl)spiro[1,3-dioxane-2,10'-3-azatricyclo[5.2.1.02,6]deca-3,8-diene]-1'-carboxylate?
The IUPAC name of methyl (1'S,2'S,6'R,7'R)-5,5-dimethyl-7',9'-bis(trimethylsilyl)spiro[1,3-dioxane-2,10'-3-azatricyclo[5.2.1.02,6]deca-3,8-diene]-1'-carboxylate (CID 102253825) is methyl (1'S,2'S,6'R,7'R)-5,5-dimethyl-7',9'-bis(trimethylsilyl)spiro[1,3-dioxane-2,10'-3-azatricyclo[5.2.1.02,6]deca-3,8-diene]-1'-carboxylate.
What is the SMILES notation for methyl (1'S,2'S,6'R,7'R)-5,5-dimethyl-7',9'-bis(trimethylsilyl)spiro[1,3-dioxane-2,10'-3-azatricyclo[5.2.1.02,6]deca-3,8-diene]-1'-carboxylate?
The canonical SMILES for methyl (1'S,2'S,6'R,7'R)-5,5-dimethyl-7',9'-bis(trimethylsilyl)spiro[1,3-dioxane-2,10'-3-azatricyclo[5.2.1.02,6]deca-3,8-diene]-1'-carboxylate is COC(=O)[C@]12C([Si](C)(C)C)=C[C@]([Si](C)(C)C)([C@@H]3CC=N[C@@H]31)C21OCC(C)(C)CO1.
What is the InChIKey of methyl (1'S,2'S,6'R,7'R)-5,5-dimethyl-7',9'-bis(trimethylsilyl)spiro[1,3-dioxane-2,10'-3-azatricyclo[5.2.1.02,6]deca-3,8-diene]-1'-carboxylate?
The InChIKey is PVHGBTJJACGGOQ-GWKIZSTFSA-N. The full InChI is InChI=1S/C22H37NO4Si2/c1-19(2)13-26-22(27-14-19)20(29(7,8)9)12-16(28(4,5)6)21(22,18(24)25-3)17-15(20)10-11-23-17/h11-12,15,17H,10,13-14H2,1-9H3/t15-,17+,20+,21+/m1/s1.
What are the key properties of methyl (1'S,2'S,6'R,7'R)-5,5-dimethyl-7',9'-bis(trimethylsilyl)spiro[1,3-dioxane-2,10'-3-azatricyclo[5.2.1.02,6]deca-3,8-diene]-1'-carboxylate?
methyl (1'S,2'S,6'R,7'R)-5,5-dimethyl-7',9'-bis(trimethylsilyl)spiro[1,3-dioxane-2,10'-3-azatricyclo[5.2.1.02,6]deca-3,8-diene]-1'-carboxylate has a molecular weight of 435.71 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1'S,2'S,6'R,7'R)-5,5-dimethyl-7',9'-bis(trimethylsilyl)spiro[1,3-dioxane-2,10'-3-azatricyclo[5.2.1.02,6]deca-3,8-diene]-1'-carboxylate is sourced from PubChem (CID 102253825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).