[(1'S,2'R,3'aR,6'aS)-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]methanol

C20H38O4Si — CID 14130004

IUPAC[(1'S,2'R,3'aR,6'aS)-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]methanol
SMILESCC1(C)COC2(C[C@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO)[C@H]3C2)OC1
InChIInChI=1S/C20H38O4Si/c1-18(2,3)25(6,7)24-17-8-14-9-20(10-15(14)16(17)11-21)22-12-19(4,5)13-23-20/h14-17,21H,8-13H2,1-7H3/t14-,15+,16-,17-/m1/s1
InChIKeyLPRUDPSDDOCZIN-YYIAUSFCSA-N
MW370.61 g/mol
LogP4.18
Rot. Bonds3

About [(1'S,2'R,3'aR,6'aS)-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]methanol

[(1'S,2'R,3'aR,6'aS)-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]methanol (PubChem CID 14130004) has the molecular formula C20H38O4Si and a molecular weight of 370.61 g/mol. Its IUPAC name is [(1'S,2'R,3'aR,6'aS)-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]methanol.

Molecular Properties

Compound Name[(1'S,2'R,3'aR,6'aS)-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]methanol
PubChem CID14130004
Molecular FormulaC20H38O4Si
Molecular Weight370.61 g/mol
Exact Mass370.25
IUPAC Name[(1'S,2'R,3'aR,6'aS)-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]methanol
SMILESCC1(C)COC2(C[C@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO)[C@H]3C2)OC1
InChIInChI=1S/C20H38O4Si/c1-18(2,3)25(6,7)24-17-8-14-9-20(10-15(14)16(17)11-21)22-12-19(4,5)13-23-20/h14-17,21H,8-13H2,1-7H3/t14-,15+,16-,17-/m1/s1
InChIKeyLPRUDPSDDOCZIN-YYIAUSFCSA-N
XLogP4.18
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.61
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1'S,2'R,3'aR,6'aS)-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]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1'S,2'R,3'aR,6'aS)-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]methanol?
The IUPAC name of [(1'S,2'R,3'aR,6'aS)-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]methanol (CID 14130004) is [(1'S,2'R,3'aR,6'aS)-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]methanol.
What is the SMILES notation for [(1'S,2'R,3'aR,6'aS)-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]methanol?
The canonical SMILES for [(1'S,2'R,3'aR,6'aS)-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]methanol is CC1(C)COC2(C[C@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO)[C@H]3C2)OC1.
What is the InChIKey of [(1'S,2'R,3'aR,6'aS)-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]methanol?
The InChIKey is LPRUDPSDDOCZIN-YYIAUSFCSA-N. The full InChI is InChI=1S/C20H38O4Si/c1-18(2,3)25(6,7)24-17-8-14-9-20(10-15(14)16(17)11-21)22-12-19(4,5)13-23-20/h14-17,21H,8-13H2,1-7H3/t14-,15+,16-,17-/m1/s1.
What are the key properties of [(1'S,2'R,3'aR,6'aS)-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]methanol?
[(1'S,2'R,3'aR,6'aS)-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]methanol has a molecular weight of 370.61 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'S,2'R,3'aR,6'aS)-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]methanol is sourced from PubChem (CID 14130004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).