tert-butyl-[[(7R,9R)-9-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-8-methylidene-1,4-dithiaspiro[4.5]decan-7-yl]oxy]-dimethylsilane

C21H42O2S2Si2 — CID 89108689

About tert-butyl-[[(7R,9R)-9-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-8-methylidene-1,4-dithiaspiro[4.5]decan-7-yl]oxy]-dimethylsilane

tert-butyl-[[(7R,9R)-9-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-8-methylidene-1,4-dithiaspiro[4.5]decan-7-yl]oxy]-dimethylsilane (PubChem CID 89108689) has the molecular formula C21H42O2S2Si2 and a molecular weight of 446.87 g/mol. Its IUPAC name is tert-butyl-[[(7R,9R)-9-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-8-methylidene-1,4-dithiaspiro[4.5]decan-7-yl]oxy]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[[(7R,9R)-9-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-8-methylidene-1,4-dithiaspiro[4.5]decan-7-yl]oxy]-dimethylsilane
• PubChem CID: 89108689
• Molecular Formula: C21H42O2S2Si2
• Molecular Weight: 446.87 g/mol
• Exact Mass: 446.22
• IUPAC Name: tert-butyl-[[(7R,9R)-9-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-8-methylidene-1,4-dithiaspiro[4.5]decan-7-yl]oxy]-dimethylsilane
• SMILES: C=C1[C@H](CC(C)(C)[Si](C)(C)O)CC2(C[C@H]1O[Si](C)(C)C(C)(C)C)SCCS2
• InChI: InChI=1S/C21H42O2S2Si2/c1-16-17(13-20(5,6)26(7,8)22)14-21(24-11-12-25-21)15-18(16)23-27(9,10)19(2,3)4/h17-18,22H,1,11-15H2,2-10H3/t17-,18-/m1/s1
• InChIKey: FMGKEMICSKPILR-QZTJIDSGSA-N
• XLogP: 6.89
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.87
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(7R,9R)-9-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-8-methylidene-1,4-dithiaspiro[4.5]decan-7-yl]oxy]-dimethylsilane?

The IUPAC name of tert-butyl-[[(7R,9R)-9-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-8-methylidene-1,4-dithiaspiro[4.5]decan-7-yl]oxy]-dimethylsilane (CID 89108689) is tert-butyl-[[(7R,9R)-9-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-8-methylidene-1,4-dithiaspiro[4.5]decan-7-yl]oxy]-dimethylsilane.

What is the SMILES notation for tert-butyl-[[(7R,9R)-9-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-8-methylidene-1,4-dithiaspiro[4.5]decan-7-yl]oxy]-dimethylsilane?

The canonical SMILES for tert-butyl-[[(7R,9R)-9-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-8-methylidene-1,4-dithiaspiro[4.5]decan-7-yl]oxy]-dimethylsilane is C=C1[C@H](CC(C)(C)[Si](C)(C)O)CC2(C[C@H]1O[Si](C)(C)C(C)(C)C)SCCS2.

What is the InChIKey of tert-butyl-[[(7R,9R)-9-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-8-methylidene-1,4-dithiaspiro[4.5]decan-7-yl]oxy]-dimethylsilane?

The InChIKey is FMGKEMICSKPILR-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H42O2S2Si2/c1-16-17(13-20(5,6)26(7,8)22)14-21(24-11-12-25-21)15-18(16)23-27(9,10)19(2,3)4/h17-18,22H,1,11-15H2,2-10H3/t17-,18-/m1/s1.

What are the key properties of tert-butyl-[[(7R,9R)-9-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-8-methylidene-1,4-dithiaspiro[4.5]decan-7-yl]oxy]-dimethylsilane?

tert-butyl-[[(7R,9R)-9-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-8-methylidene-1,4-dithiaspiro[4.5]decan-7-yl]oxy]-dimethylsilane has a molecular weight of 446.87 g/mol, XLogP of 6.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[(7R,9R)-9-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-8-methylidene-1,4-dithiaspiro[4.5]decan-7-yl]oxy]-dimethylsilane is sourced from PubChem (CID 89108689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).