methyl (1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate

C21H38O5Si — CID 57093248

IUPACmethyl (1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2CC3(C[C@@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)OCC(C)(C)CO3
InChIInChI=1S/C21H38O5Si/c1-19(2,3)27(7,8)26-16-9-14-10-21(24-12-20(4,5)13-25-21)11-15(14)17(16)18(22)23-6/h14-17H,9-13H2,1-8H3/t14-,15+,16+,17+/m0/s1
InChIKeyUMKFYXKVINPPEX-YLFCFFPRSA-N
MW398.62 g/mol
LogP4.37
Rot. Bonds3

About methyl (1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate

methyl (1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate (PubChem CID 57093248) has the molecular formula C21H38O5Si and a molecular weight of 398.62 g/mol. Its IUPAC name is methyl (1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate.

Molecular Properties

Compound Namemethyl (1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate
PubChem CID57093248
Molecular FormulaC21H38O5Si
Molecular Weight398.62 g/mol
Exact Mass398.25
IUPAC Namemethyl (1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2CC3(C[C@@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)OCC(C)(C)CO3
InChIInChI=1S/C21H38O5Si/c1-19(2,3)27(7,8)26-16-9-14-10-21(24-12-20(4,5)13-25-21)11-15(14)17(16)18(22)23-6/h14-17H,9-13H2,1-8H3/t14-,15+,16+,17+/m0/s1
InChIKeyUMKFYXKVINPPEX-YLFCFFPRSA-N
XLogP4.37
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.62
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate?
The IUPAC name of methyl (1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate (CID 57093248) is methyl (1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate.
What is the SMILES notation for methyl (1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate?
The canonical SMILES for methyl (1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate is COC(=O)[C@@H]1[C@@H]2CC3(C[C@@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)OCC(C)(C)CO3.
What is the InChIKey of methyl (1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate?
The InChIKey is UMKFYXKVINPPEX-YLFCFFPRSA-N. The full InChI is InChI=1S/C21H38O5Si/c1-19(2,3)27(7,8)26-16-9-14-10-21(24-12-20(4,5)13-25-21)11-15(14)17(16)18(22)23-6/h14-17H,9-13H2,1-8H3/t14-,15+,16+,17+/m0/s1.
What are the key properties of methyl (1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate?
methyl (1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate has a molecular weight of 398.62 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate is sourced from PubChem (CID 57093248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).