tert-butyl-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane

C33H51O3PSi2 — CID 69170270

About tert-butyl-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane

tert-butyl-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane (PubChem CID 69170270) has the molecular formula C33H51O3PSi2 and a molecular weight of 582.91 g/mol. Its IUPAC name is tert-butyl-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane
• PubChem CID: 69170270
• Molecular Formula: C33H51O3PSi2
• Molecular Weight: 582.91 g/mol
• Exact Mass: 582.31
• IUPAC Name: tert-butyl-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane
• SMILES: C=C1[C@@H](O[Si](C)(C)C(C)(C)C)C/C(=C\CP(=O)(c2ccccc2)c2ccccc2)C[C@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C33H51O3PSi2/c1-26-30(35-38(8,9)32(2,3)4)24-27(25-31(26)36-39(10,11)33(5,6)7)22-23-37(34,28-18-14-12-15-19-28)29-20-16-13-17-21-29/h12-22,30-31H,1,23-25H2,2-11H3/b27-22-/t30-,31+/m1/s1
• InChIKey: VPIXCEWVXNLQCR-PAHQRUJPSA-N
• XLogP: 9.06
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.91
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane?

The IUPAC name of tert-butyl-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane (CID 69170270) is tert-butyl-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane.

What is the SMILES notation for tert-butyl-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane?

The canonical SMILES for tert-butyl-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane is C=C1[C@@H](O[Si](C)(C)C(C)(C)C)C/C(=C\CP(=O)(c2ccccc2)c2ccccc2)C[C@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of tert-butyl-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane?

The InChIKey is VPIXCEWVXNLQCR-PAHQRUJPSA-N. The full InChI is InChI=1S/C33H51O3PSi2/c1-26-30(35-38(8,9)32(2,3)4)24-27(25-31(26)36-39(10,11)33(5,6)7)22-23-37(34,28-18-14-12-15-19-28)29-20-16-13-17-21-29/h12-22,30-31H,1,23-25H2,2-11H3/b27-22-/t30-,31+/m1/s1.

What are the key properties of tert-butyl-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane?

tert-butyl-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane has a molecular weight of 582.91 g/mol, XLogP of 9.06, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane is sourced from PubChem (CID 69170270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).