[(1'S,2'R,3'aR,6'aR)-1',3'a,5,5,6'a-pentamethylspiro[1,3-dioxane-2,5'-2,3,4,6-tetrahydro-1H-pentalene]-2'-yl]oxy-tert-butyl-diphenylsilane

C32H46O3Si — CID 90682005

IUPAC[(1'S,2'R,3'aR,6'aR)-1',3'a,5,5,6'a-pentamethylspiro[1,3-dioxane-2,5'-2,3,4,6-tetrahydro-1H-pentalene]-2'-yl]oxy-tert-butyl-diphenylsilane
SMILESC[C@@H]1[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@]2(C)CC3(C[C@]12C)OCC(C)(C)CO3
InChIInChI=1S/C32H46O3Si/c1-24-27(19-30(7)20-32(21-31(24,30)8)33-22-29(5,6)23-34-32)35-36(28(2,3)4,25-15-11-9-12-16-25)26-17-13-10-14-18-26/h9-18,24,27H,19-23H2,1-8H3/t24-,27-,30-,31-/m1/s1
InChIKeyMHFHYQGOAXDJGC-XQQDTOEMSA-N
MW506.80 g/mol
LogP6.55
Rot. Bonds4

About [(1'S,2'R,3'aR,6'aR)-1',3'a,5,5,6'a-pentamethylspiro[1,3-dioxane-2,5'-2,3,4,6-tetrahydro-1H-pentalene]-2'-yl]oxy-tert-butyl-diphenylsilane

[(1'S,2'R,3'aR,6'aR)-1',3'a,5,5,6'a-pentamethylspiro[1,3-dioxane-2,5'-2,3,4,6-tetrahydro-1H-pentalene]-2'-yl]oxy-tert-butyl-diphenylsilane (PubChem CID 90682005) has the molecular formula C32H46O3Si and a molecular weight of 506.80 g/mol. Its IUPAC name is [(1'S,2'R,3'aR,6'aR)-1',3'a,5,5,6'a-pentamethylspiro[1,3-dioxane-2,5'-2,3,4,6-tetrahydro-1H-pentalene]-2'-yl]oxy-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[(1'S,2'R,3'aR,6'aR)-1',3'a,5,5,6'a-pentamethylspiro[1,3-dioxane-2,5'-2,3,4,6-tetrahydro-1H-pentalene]-2'-yl]oxy-tert-butyl-diphenylsilane
PubChem CID90682005
Molecular FormulaC32H46O3Si
Molecular Weight506.80 g/mol
Exact Mass506.32
IUPAC Name[(1'S,2'R,3'aR,6'aR)-1',3'a,5,5,6'a-pentamethylspiro[1,3-dioxane-2,5'-2,3,4,6-tetrahydro-1H-pentalene]-2'-yl]oxy-tert-butyl-diphenylsilane
SMILESC[C@@H]1[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@]2(C)CC3(C[C@]12C)OCC(C)(C)CO3
InChIInChI=1S/C32H46O3Si/c1-24-27(19-30(7)20-32(21-31(24,30)8)33-22-29(5,6)23-34-32)35-36(28(2,3)4,25-15-11-9-12-16-25)26-17-13-10-14-18-26/h9-18,24,27H,19-23H2,1-8H3/t24-,27-,30-,31-/m1/s1
InChIKeyMHFHYQGOAXDJGC-XQQDTOEMSA-N
XLogP6.55
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.80
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1'S,2'R,3'aR,6'aR)-1',3'a,5,5,6'a-pentamethylspiro[1,3-dioxane-2,5'-2,3,4,6-tetrahydro-1H-pentalene]-2'-yl]oxy-tert-butyl-diphenylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1'S,2'R,3'aR,6'aR)-1',3'a,5,5,6'a-pentamethylspiro[1,3-dioxane-2,5'-2,3,4,6-tetrahydro-1H-pentalene]-2'-yl]oxy-tert-butyl-diphenylsilane?
The IUPAC name of [(1'S,2'R,3'aR,6'aR)-1',3'a,5,5,6'a-pentamethylspiro[1,3-dioxane-2,5'-2,3,4,6-tetrahydro-1H-pentalene]-2'-yl]oxy-tert-butyl-diphenylsilane (CID 90682005) is [(1'S,2'R,3'aR,6'aR)-1',3'a,5,5,6'a-pentamethylspiro[1,3-dioxane-2,5'-2,3,4,6-tetrahydro-1H-pentalene]-2'-yl]oxy-tert-butyl-diphenylsilane.
What is the SMILES notation for [(1'S,2'R,3'aR,6'aR)-1',3'a,5,5,6'a-pentamethylspiro[1,3-dioxane-2,5'-2,3,4,6-tetrahydro-1H-pentalene]-2'-yl]oxy-tert-butyl-diphenylsilane?
The canonical SMILES for [(1'S,2'R,3'aR,6'aR)-1',3'a,5,5,6'a-pentamethylspiro[1,3-dioxane-2,5'-2,3,4,6-tetrahydro-1H-pentalene]-2'-yl]oxy-tert-butyl-diphenylsilane is C[C@@H]1[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@]2(C)CC3(C[C@]12C)OCC(C)(C)CO3.
What is the InChIKey of [(1'S,2'R,3'aR,6'aR)-1',3'a,5,5,6'a-pentamethylspiro[1,3-dioxane-2,5'-2,3,4,6-tetrahydro-1H-pentalene]-2'-yl]oxy-tert-butyl-diphenylsilane?
The InChIKey is MHFHYQGOAXDJGC-XQQDTOEMSA-N. The full InChI is InChI=1S/C32H46O3Si/c1-24-27(19-30(7)20-32(21-31(24,30)8)33-22-29(5,6)23-34-32)35-36(28(2,3)4,25-15-11-9-12-16-25)26-17-13-10-14-18-26/h9-18,24,27H,19-23H2,1-8H3/t24-,27-,30-,31-/m1/s1.
What are the key properties of [(1'S,2'R,3'aR,6'aR)-1',3'a,5,5,6'a-pentamethylspiro[1,3-dioxane-2,5'-2,3,4,6-tetrahydro-1H-pentalene]-2'-yl]oxy-tert-butyl-diphenylsilane?
[(1'S,2'R,3'aR,6'aR)-1',3'a,5,5,6'a-pentamethylspiro[1,3-dioxane-2,5'-2,3,4,6-tetrahydro-1H-pentalene]-2'-yl]oxy-tert-butyl-diphenylsilane has a molecular weight of 506.80 g/mol, XLogP of 6.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'S,2'R,3'aR,6'aR)-1',3'a,5,5,6'a-pentamethylspiro[1,3-dioxane-2,5'-2,3,4,6-tetrahydro-1H-pentalene]-2'-yl]oxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 90682005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).