tert-butyl-[(2S,3E,5E,7S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2,6,8-trimethylundeca-3,5,10-trienoxy]-dimethylsilane

C27H54O3Si2 — CID 56642712

IUPACtert-butyl-[(2S,3E,5E,7S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2,6,8-trimethylundeca-3,5,10-trienoxy]-dimethylsilane
SMILESC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](OC)/C(C)=C/C=C/[C@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H54O3Si2/c1-16-24(30-32(14,15)27(8,9)10)23(4)25(28-11)22(3)19-17-18-21(2)20-29-31(12,13)26(5,6)7/h16-19,21,23-25H,1,20H2,2-15H3/b18-17+,22-19+/t21-,23-,24+,25+/m0/s1
InChIKeyYDWMYXNVQZOZDW-YPDWUNILSA-N
MW482.90 g/mol
LogP8.37
Rot. Bonds12

About tert-butyl-[(2S,3E,5E,7S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2,6,8-trimethylundeca-3,5,10-trienoxy]-dimethylsilane

tert-butyl-[(2S,3E,5E,7S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2,6,8-trimethylundeca-3,5,10-trienoxy]-dimethylsilane (PubChem CID 56642712) has the molecular formula C27H54O3Si2 and a molecular weight of 482.90 g/mol. Its IUPAC name is tert-butyl-[(2S,3E,5E,7S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2,6,8-trimethylundeca-3,5,10-trienoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(2S,3E,5E,7S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2,6,8-trimethylundeca-3,5,10-trienoxy]-dimethylsilane
PubChem CID56642712
Molecular FormulaC27H54O3Si2
Molecular Weight482.90 g/mol
Exact Mass482.36
IUPAC Nametert-butyl-[(2S,3E,5E,7S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2,6,8-trimethylundeca-3,5,10-trienoxy]-dimethylsilane
SMILESC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](OC)/C(C)=C/C=C/[C@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H54O3Si2/c1-16-24(30-32(14,15)27(8,9)10)23(4)25(28-11)22(3)19-17-18-21(2)20-29-31(12,13)26(5,6)7/h16-19,21,23-25H,1,20H2,2-15H3/b18-17+,22-19+/t21-,23-,24+,25+/m0/s1
InChIKeyYDWMYXNVQZOZDW-YPDWUNILSA-N
XLogP8.37
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.90
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S,3E,5E,7S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2,6,8-trimethylundeca-3,5,10-trienoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(2S,3E,5E,7S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2,6,8-trimethylundeca-3,5,10-trienoxy]-dimethylsilane (CID 56642712) is tert-butyl-[(2S,3E,5E,7S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2,6,8-trimethylundeca-3,5,10-trienoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(2S,3E,5E,7S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2,6,8-trimethylundeca-3,5,10-trienoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(2S,3E,5E,7S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2,6,8-trimethylundeca-3,5,10-trienoxy]-dimethylsilane is C=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](OC)/C(C)=C/C=C/[C@H](C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2S,3E,5E,7S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2,6,8-trimethylundeca-3,5,10-trienoxy]-dimethylsilane?
The InChIKey is YDWMYXNVQZOZDW-YPDWUNILSA-N. The full InChI is InChI=1S/C27H54O3Si2/c1-16-24(30-32(14,15)27(8,9)10)23(4)25(28-11)22(3)19-17-18-21(2)20-29-31(12,13)26(5,6)7/h16-19,21,23-25H,1,20H2,2-15H3/b18-17+,22-19+/t21-,23-,24+,25+/m0/s1.
What are the key properties of tert-butyl-[(2S,3E,5E,7S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2,6,8-trimethylundeca-3,5,10-trienoxy]-dimethylsilane?
tert-butyl-[(2S,3E,5E,7S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2,6,8-trimethylundeca-3,5,10-trienoxy]-dimethylsilane has a molecular weight of 482.90 g/mol, XLogP of 8.37, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S,3E,5E,7S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2,6,8-trimethylundeca-3,5,10-trienoxy]-dimethylsilane is sourced from PubChem (CID 56642712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).