tert-butyl-[[(4S,8R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-diphenylphosphorylethylidene)-1-oxaspiro[2.5]octan-8-yl]oxy]-dimethylsilane

C33H51O4PSi2 — CID 146028799

IUPACtert-butyl-[[(4S,8R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-diphenylphosphorylethylidene)-1-oxaspiro[2.5]octan-8-yl]oxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C/C(=C\CP(=O)(c2ccccc2)c2ccccc2)C[C@@H](O[Si](C)(C)C(C)(C)C)C12CO2
InChIInChI=1S/C33H51O4PSi2/c1-31(2,3)39(7,8)36-29-23-26(24-30(33(29)25-35-33)37-40(9,10)32(4,5)6)21-22-38(34,27-17-13-11-14-18-27)28-19-15-12-16-20-28/h11-21,29-30H,22-25H2,1-10H3/b26-21-/t29-,30+,33?/m1/s1
InChIKeyDYGPQANLCDIKAM-JOFYVAJOSA-N
MW598.91 g/mol
LogP8.27
Rot. Bonds8

About tert-butyl-[[(4S,8R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-diphenylphosphorylethylidene)-1-oxaspiro[2.5]octan-8-yl]oxy]-dimethylsilane

tert-butyl-[[(4S,8R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-diphenylphosphorylethylidene)-1-oxaspiro[2.5]octan-8-yl]oxy]-dimethylsilane (PubChem CID 146028799) has the molecular formula C33H51O4PSi2 and a molecular weight of 598.91 g/mol. Its IUPAC name is tert-butyl-[[(4S,8R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-diphenylphosphorylethylidene)-1-oxaspiro[2.5]octan-8-yl]oxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(4S,8R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-diphenylphosphorylethylidene)-1-oxaspiro[2.5]octan-8-yl]oxy]-dimethylsilane
PubChem CID146028799
Molecular FormulaC33H51O4PSi2
Molecular Weight598.91 g/mol
Exact Mass598.31
IUPAC Nametert-butyl-[[(4S,8R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-diphenylphosphorylethylidene)-1-oxaspiro[2.5]octan-8-yl]oxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C/C(=C\CP(=O)(c2ccccc2)c2ccccc2)C[C@@H](O[Si](C)(C)C(C)(C)C)C12CO2
InChIInChI=1S/C33H51O4PSi2/c1-31(2,3)39(7,8)36-29-23-26(24-30(33(29)25-35-33)37-40(9,10)32(4,5)6)21-22-38(34,27-17-13-11-14-18-27)28-19-15-12-16-20-28/h11-21,29-30H,22-25H2,1-10H3/b26-21-/t29-,30+,33?/m1/s1
InChIKeyDYGPQANLCDIKAM-JOFYVAJOSA-N
XLogP8.27
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.91
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(4S,8R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-diphenylphosphorylethylidene)-1-oxaspiro[2.5]octan-8-yl]oxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(4S,8R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-diphenylphosphorylethylidene)-1-oxaspiro[2.5]octan-8-yl]oxy]-dimethylsilane (CID 146028799) is tert-butyl-[[(4S,8R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-diphenylphosphorylethylidene)-1-oxaspiro[2.5]octan-8-yl]oxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(4S,8R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-diphenylphosphorylethylidene)-1-oxaspiro[2.5]octan-8-yl]oxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(4S,8R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-diphenylphosphorylethylidene)-1-oxaspiro[2.5]octan-8-yl]oxy]-dimethylsilane is CC(C)(C)[Si](C)(C)O[C@H]1C/C(=C\CP(=O)(c2ccccc2)c2ccccc2)C[C@@H](O[Si](C)(C)C(C)(C)C)C12CO2.
What is the InChIKey of tert-butyl-[[(4S,8R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-diphenylphosphorylethylidene)-1-oxaspiro[2.5]octan-8-yl]oxy]-dimethylsilane?
The InChIKey is DYGPQANLCDIKAM-JOFYVAJOSA-N. The full InChI is InChI=1S/C33H51O4PSi2/c1-31(2,3)39(7,8)36-29-23-26(24-30(33(29)25-35-33)37-40(9,10)32(4,5)6)21-22-38(34,27-17-13-11-14-18-27)28-19-15-12-16-20-28/h11-21,29-30H,22-25H2,1-10H3/b26-21-/t29-,30+,33?/m1/s1.
What are the key properties of tert-butyl-[[(4S,8R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-diphenylphosphorylethylidene)-1-oxaspiro[2.5]octan-8-yl]oxy]-dimethylsilane?
tert-butyl-[[(4S,8R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-diphenylphosphorylethylidene)-1-oxaspiro[2.5]octan-8-yl]oxy]-dimethylsilane has a molecular weight of 598.91 g/mol, XLogP of 8.27, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(4S,8R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-diphenylphosphorylethylidene)-1-oxaspiro[2.5]octan-8-yl]oxy]-dimethylsilane is sourced from PubChem (CID 146028799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).