tert-butyl-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(6R)-3,6-dihydro-2H-pyran-6-yl]but-3-enoxy]-dimethylsilane

C21H42O3Si2 — CID 101193985

IUPACtert-butyl-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(6R)-3,6-dihydro-2H-pyran-6-yl]but-3-enoxy]-dimethylsilane
SMILESC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C=CCCO1
InChIInChI=1S/C21H42O3Si2/c1-12-17(23-25(8,9)20(2,3)4)19(18-15-13-14-16-22-18)24-26(10,11)21(5,6)7/h12-13,15,17-19H,1,14,16H2,2-11H3/t17-,18-,19-/m1/s1
InChIKeyPJSMFWSHXLJOSD-GUDVDZBRSA-N
MW398.74 g/mol
LogP6.30
Rot. Bonds7

About tert-butyl-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(6R)-3,6-dihydro-2H-pyran-6-yl]but-3-enoxy]-dimethylsilane

tert-butyl-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(6R)-3,6-dihydro-2H-pyran-6-yl]but-3-enoxy]-dimethylsilane (PubChem CID 101193985) has the molecular formula C21H42O3Si2 and a molecular weight of 398.74 g/mol. Its IUPAC name is tert-butyl-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(6R)-3,6-dihydro-2H-pyran-6-yl]but-3-enoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(6R)-3,6-dihydro-2H-pyran-6-yl]but-3-enoxy]-dimethylsilane
PubChem CID101193985
Molecular FormulaC21H42O3Si2
Molecular Weight398.74 g/mol
Exact Mass398.27
IUPAC Nametert-butyl-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(6R)-3,6-dihydro-2H-pyran-6-yl]but-3-enoxy]-dimethylsilane
SMILESC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C=CCCO1
InChIInChI=1S/C21H42O3Si2/c1-12-17(23-25(8,9)20(2,3)4)19(18-15-13-14-16-22-18)24-26(10,11)21(5,6)7/h12-13,15,17-19H,1,14,16H2,2-11H3/t17-,18-,19-/m1/s1
InChIKeyPJSMFWSHXLJOSD-GUDVDZBRSA-N
XLogP6.30
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.74
LogP ≤ 56.30
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(6R)-3,6-dihydro-2H-pyran-6-yl]but-3-enoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(6R)-3,6-dihydro-2H-pyran-6-yl]but-3-enoxy]-dimethylsilane (CID 101193985) is tert-butyl-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(6R)-3,6-dihydro-2H-pyran-6-yl]but-3-enoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(6R)-3,6-dihydro-2H-pyran-6-yl]but-3-enoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(6R)-3,6-dihydro-2H-pyran-6-yl]but-3-enoxy]-dimethylsilane is C=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C=CCCO1.
What is the InChIKey of tert-butyl-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(6R)-3,6-dihydro-2H-pyran-6-yl]but-3-enoxy]-dimethylsilane?
The InChIKey is PJSMFWSHXLJOSD-GUDVDZBRSA-N. The full InChI is InChI=1S/C21H42O3Si2/c1-12-17(23-25(8,9)20(2,3)4)19(18-15-13-14-16-22-18)24-26(10,11)21(5,6)7/h12-13,15,17-19H,1,14,16H2,2-11H3/t17-,18-,19-/m1/s1.
What are the key properties of tert-butyl-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(6R)-3,6-dihydro-2H-pyran-6-yl]but-3-enoxy]-dimethylsilane?
tert-butyl-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(6R)-3,6-dihydro-2H-pyran-6-yl]but-3-enoxy]-dimethylsilane has a molecular weight of 398.74 g/mol, XLogP of 6.30, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(6R)-3,6-dihydro-2H-pyran-6-yl]but-3-enoxy]-dimethylsilane is sourced from PubChem (CID 101193985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).