tert-butyl-[[(1R,3S,6S)-6-[(E)-2-[2-[tert-butyl(dimethyl)silyl]oxyfuran-3-yl]ethenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-dimethylsilane

C27H48O4Si2 — CID 101165903

IUPACtert-butyl-[[(1R,3S,6S)-6-[(E)-2-[2-[tert-butyl(dimethyl)silyl]oxyfuran-3-yl]ethenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-dimethylsilane
SMILESCC1(C)C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]2(C)O[C@@]12/C=C/c1ccoc1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H48O4Si2/c1-23(2,3)32(10,11)29-21-18-25(7,8)27(26(9,19-21)31-27)16-14-20-15-17-28-22(20)30-33(12,13)24(4,5)6/h14-17,21H,18-19H2,1-13H3/b16-14+/t21-,26+,27-/m0/s1
InChIKeyAQKCGIMAUMXFJY-SEDDTJKRSA-N
MW492.85 g/mol
LogP8.41
Rot. Bonds6

About tert-butyl-[[(1R,3S,6S)-6-[(E)-2-[2-[tert-butyl(dimethyl)silyl]oxyfuran-3-yl]ethenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-dimethylsilane

tert-butyl-[[(1R,3S,6S)-6-[(E)-2-[2-[tert-butyl(dimethyl)silyl]oxyfuran-3-yl]ethenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-dimethylsilane (PubChem CID 101165903) has the molecular formula C27H48O4Si2 and a molecular weight of 492.85 g/mol. Its IUPAC name is tert-butyl-[[(1R,3S,6S)-6-[(E)-2-[2-[tert-butyl(dimethyl)silyl]oxyfuran-3-yl]ethenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(1R,3S,6S)-6-[(E)-2-[2-[tert-butyl(dimethyl)silyl]oxyfuran-3-yl]ethenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-dimethylsilane
PubChem CID101165903
Molecular FormulaC27H48O4Si2
Molecular Weight492.85 g/mol
Exact Mass492.31
IUPAC Nametert-butyl-[[(1R,3S,6S)-6-[(E)-2-[2-[tert-butyl(dimethyl)silyl]oxyfuran-3-yl]ethenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-dimethylsilane
SMILESCC1(C)C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]2(C)O[C@@]12/C=C/c1ccoc1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H48O4Si2/c1-23(2,3)32(10,11)29-21-18-25(7,8)27(26(9,19-21)31-27)16-14-20-15-17-28-22(20)30-33(12,13)24(4,5)6/h14-17,21H,18-19H2,1-13H3/b16-14+/t21-,26+,27-/m0/s1
InChIKeyAQKCGIMAUMXFJY-SEDDTJKRSA-N
XLogP8.41
TPSA44.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.85
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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-[[(1R,3S,6S)-6-[(E)-2-[2-[tert-butyl(dimethyl)silyl]oxyfuran-3-yl]ethenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(1R,3S,6S)-6-[(E)-2-[2-[tert-butyl(dimethyl)silyl]oxyfuran-3-yl]ethenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-dimethylsilane (CID 101165903) is tert-butyl-[[(1R,3S,6S)-6-[(E)-2-[2-[tert-butyl(dimethyl)silyl]oxyfuran-3-yl]ethenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(1R,3S,6S)-6-[(E)-2-[2-[tert-butyl(dimethyl)silyl]oxyfuran-3-yl]ethenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(1R,3S,6S)-6-[(E)-2-[2-[tert-butyl(dimethyl)silyl]oxyfuran-3-yl]ethenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-dimethylsilane is CC1(C)C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]2(C)O[C@@]12/C=C/c1ccoc1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[[(1R,3S,6S)-6-[(E)-2-[2-[tert-butyl(dimethyl)silyl]oxyfuran-3-yl]ethenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-dimethylsilane?
The InChIKey is AQKCGIMAUMXFJY-SEDDTJKRSA-N. The full InChI is InChI=1S/C27H48O4Si2/c1-23(2,3)32(10,11)29-21-18-25(7,8)27(26(9,19-21)31-27)16-14-20-15-17-28-22(20)30-33(12,13)24(4,5)6/h14-17,21H,18-19H2,1-13H3/b16-14+/t21-,26+,27-/m0/s1.
What are the key properties of tert-butyl-[[(1R,3S,6S)-6-[(E)-2-[2-[tert-butyl(dimethyl)silyl]oxyfuran-3-yl]ethenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-dimethylsilane?
tert-butyl-[[(1R,3S,6S)-6-[(E)-2-[2-[tert-butyl(dimethyl)silyl]oxyfuran-3-yl]ethenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-dimethylsilane has a molecular weight of 492.85 g/mol, XLogP of 8.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1R,3S,6S)-6-[(E)-2-[2-[tert-butyl(dimethyl)silyl]oxyfuran-3-yl]ethenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-dimethylsilane is sourced from PubChem (CID 101165903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).