tert-butyl [4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]but-2-enyl] carbonate

C21H40O7Si — CID 89326737

IUPACtert-butyl [4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]but-2-enyl] carbonate
SMILESCC(C)(C)OC(=O)OCC(=CCO[Si](C)(C)C(C)(C)C)COC(=O)OC(C)(C)C
InChIInChI=1S/C21H40O7Si/c1-19(2,3)27-17(22)24-14-16(15-25-18(23)28-20(4,5)6)12-13-26-29(10,11)21(7,8)9/h12H,13-15H2,1-11H3
InChIKeyRXYRRYOMEFPBPI-UHFFFAOYSA-N
MW432.63 g/mol
LogP5.84
Rot. Bonds7

About tert-butyl [4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]but-2-enyl] carbonate

tert-butyl [4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]but-2-enyl] carbonate (PubChem CID 89326737) has the molecular formula C21H40O7Si and a molecular weight of 432.63 g/mol. Its IUPAC name is tert-butyl [4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]but-2-enyl] carbonate.

Molecular Properties

Compound Nametert-butyl [4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]but-2-enyl] carbonate
PubChem CID89326737
Molecular FormulaC21H40O7Si
Molecular Weight432.63 g/mol
Exact Mass432.25
IUPAC Nametert-butyl [4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]but-2-enyl] carbonate
SMILESCC(C)(C)OC(=O)OCC(=CCO[Si](C)(C)C(C)(C)C)COC(=O)OC(C)(C)C
InChIInChI=1S/C21H40O7Si/c1-19(2,3)27-17(22)24-14-16(15-25-18(23)28-20(4,5)6)12-13-26-29(10,11)21(7,8)9/h12H,13-15H2,1-11H3
InChIKeyRXYRRYOMEFPBPI-UHFFFAOYSA-N
XLogP5.84
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.63
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]but-2-enyl] carbonate?
The IUPAC name of tert-butyl [4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]but-2-enyl] carbonate (CID 89326737) is tert-butyl [4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]but-2-enyl] carbonate.
What is the SMILES notation for tert-butyl [4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]but-2-enyl] carbonate?
The canonical SMILES for tert-butyl [4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]but-2-enyl] carbonate is CC(C)(C)OC(=O)OCC(=CCO[Si](C)(C)C(C)(C)C)COC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl [4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]but-2-enyl] carbonate?
The InChIKey is RXYRRYOMEFPBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O7Si/c1-19(2,3)27-17(22)24-14-16(15-25-18(23)28-20(4,5)6)12-13-26-29(10,11)21(7,8)9/h12H,13-15H2,1-11H3.
What are the key properties of tert-butyl [4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]but-2-enyl] carbonate?
tert-butyl [4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]but-2-enyl] carbonate has a molecular weight of 432.63 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]but-2-enyl] carbonate is sourced from PubChem (CID 89326737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).