[(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'-yl] methyl carbonate

C21H38O6Si — CID 67931872

IUPAC[(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'-yl] methyl carbonate
SMILESCOC(=O)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/C21H38O6Si/c1-19(2,3)28(7,8)27-16-9-14-10-21(24-12-20(4,5)13-25-21)11-15(14)17(16)26-18(22)23-6/h14-17H,9-13H2,1-8H3/t14-,15+,16+,17+/m0/s1
InChIKeyNNATZJWUAFHPFQ-YLFCFFPRSA-N
MW414.62 g/mol
LogP4.73
Rot. Bonds3

About [(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'-yl] methyl carbonate

[(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'-yl] methyl carbonate (PubChem CID 67931872) has the molecular formula C21H38O6Si and a molecular weight of 414.62 g/mol. Its IUPAC name is [(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'-yl] methyl carbonate.

Molecular Properties

Compound Name[(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'-yl] methyl carbonate
PubChem CID67931872
Molecular FormulaC21H38O6Si
Molecular Weight414.62 g/mol
Exact Mass414.24
IUPAC Name[(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'-yl] methyl carbonate
SMILESCOC(=O)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/C21H38O6Si/c1-19(2,3)28(7,8)27-16-9-14-10-21(24-12-20(4,5)13-25-21)11-15(14)17(16)26-18(22)23-6/h14-17H,9-13H2,1-8H3/t14-,15+,16+,17+/m0/s1
InChIKeyNNATZJWUAFHPFQ-YLFCFFPRSA-N
XLogP4.73
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.62
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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'-yl] methyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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'-yl] methyl carbonate?
The IUPAC name of [(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'-yl] methyl carbonate (CID 67931872) is [(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'-yl] methyl carbonate.
What is the SMILES notation for [(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'-yl] methyl carbonate?
The canonical SMILES for [(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'-yl] methyl carbonate is COC(=O)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 [(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'-yl] methyl carbonate?
The InChIKey is NNATZJWUAFHPFQ-YLFCFFPRSA-N. The full InChI is InChI=1S/C21H38O6Si/c1-19(2,3)28(7,8)27-16-9-14-10-21(24-12-20(4,5)13-25-21)11-15(14)17(16)26-18(22)23-6/h14-17H,9-13H2,1-8H3/t14-,15+,16+,17+/m0/s1.
What are the key properties of [(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'-yl] methyl carbonate?
[(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'-yl] methyl carbonate has a molecular weight of 414.62 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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'-yl] methyl carbonate is sourced from PubChem (CID 67931872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).