tert-butyl-[[(1R,4R,7S)-6-fluoro-3,7-dimethoxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy]-diphenylsilane

C25H33FO4Si — CID 59483051

IUPACtert-butyl-[[(1R,4R,7S)-6-fluoro-3,7-dimethoxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy]-diphenylsilane
SMILESCOC1O[C@@]2(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(F)C[C@@H]1[C@@H]2OC
InChIInChI=1S/C25H33FO4Si/c1-24(2,3)31(18-12-8-6-9-13-18,19-14-10-7-11-15-19)29-17-25-21(26)16-20(22(25)27-4)23(28-5)30-25/h6-15,20-23H,16-17H2,1-5H3/t20-,21?,22+,23?,25+/m1/s1
InChIKeyGDIXPKUIRZGCLA-GOHNSBAPSA-N
MW444.62 g/mol
LogP3.68
Rot. Bonds7

About tert-butyl-[[(1R,4R,7S)-6-fluoro-3,7-dimethoxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy]-diphenylsilane

tert-butyl-[[(1R,4R,7S)-6-fluoro-3,7-dimethoxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy]-diphenylsilane (PubChem CID 59483051) has the molecular formula C25H33FO4Si and a molecular weight of 444.62 g/mol. Its IUPAC name is tert-butyl-[[(1R,4R,7S)-6-fluoro-3,7-dimethoxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[[(1R,4R,7S)-6-fluoro-3,7-dimethoxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy]-diphenylsilane
PubChem CID59483051
Molecular FormulaC25H33FO4Si
Molecular Weight444.62 g/mol
Exact Mass444.21
IUPAC Nametert-butyl-[[(1R,4R,7S)-6-fluoro-3,7-dimethoxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy]-diphenylsilane
SMILESCOC1O[C@@]2(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(F)C[C@@H]1[C@@H]2OC
InChIInChI=1S/C25H33FO4Si/c1-24(2,3)31(18-12-8-6-9-13-18,19-14-10-7-11-15-19)29-17-25-21(26)16-20(22(25)27-4)23(28-5)30-25/h6-15,20-23H,16-17H2,1-5H3/t20-,21?,22+,23?,25+/m1/s1
InChIKeyGDIXPKUIRZGCLA-GOHNSBAPSA-N
XLogP3.68
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1R,4R,7S)-6-fluoro-3,7-dimethoxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[[(1R,4R,7S)-6-fluoro-3,7-dimethoxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy]-diphenylsilane (CID 59483051) is tert-butyl-[[(1R,4R,7S)-6-fluoro-3,7-dimethoxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[[(1R,4R,7S)-6-fluoro-3,7-dimethoxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[[(1R,4R,7S)-6-fluoro-3,7-dimethoxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy]-diphenylsilane is COC1O[C@@]2(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(F)C[C@@H]1[C@@H]2OC.
What is the InChIKey of tert-butyl-[[(1R,4R,7S)-6-fluoro-3,7-dimethoxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy]-diphenylsilane?
The InChIKey is GDIXPKUIRZGCLA-GOHNSBAPSA-N. The full InChI is InChI=1S/C25H33FO4Si/c1-24(2,3)31(18-12-8-6-9-13-18,19-14-10-7-11-15-19)29-17-25-21(26)16-20(22(25)27-4)23(28-5)30-25/h6-15,20-23H,16-17H2,1-5H3/t20-,21?,22+,23?,25+/m1/s1.
What are the key properties of tert-butyl-[[(1R,4R,7S)-6-fluoro-3,7-dimethoxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy]-diphenylsilane?
tert-butyl-[[(1R,4R,7S)-6-fluoro-3,7-dimethoxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy]-diphenylsilane has a molecular weight of 444.62 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1R,4R,7S)-6-fluoro-3,7-dimethoxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy]-diphenylsilane is sourced from PubChem (CID 59483051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).