[(1S,2R,3R,4R,6S)-3-(benzenesulfonyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]oxy-tert-butyl-dimethylsilane

C25H44O5SSi2 — CID 15161214

IUPAC[(1S,2R,3R,4R,6S)-3-(benzenesulfonyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1C[C@H]2O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H44O5SSi2/c1-24(2,3)32(7,8)28-17-18-16-20-23(31(26,27)19-14-12-11-13-15-19)22(21(18)29-20)30-33(9,10)25(4,5)6/h11-15,18,20-23H,16-17H2,1-10H3/t18-,20+,21-,22+,23+/m0/s1
InChIKeyXXJNQBFPMMXSSJ-KDQFFHPLSA-N
MW512.86 g/mol
LogP6.03
Rot. Bonds7

About [(1S,2R,3R,4R,6S)-3-(benzenesulfonyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]oxy-tert-butyl-dimethylsilane

[(1S,2R,3R,4R,6S)-3-(benzenesulfonyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 15161214) has the molecular formula C25H44O5SSi2 and a molecular weight of 512.86 g/mol. Its IUPAC name is [(1S,2R,3R,4R,6S)-3-(benzenesulfonyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1S,2R,3R,4R,6S)-3-(benzenesulfonyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]oxy-tert-butyl-dimethylsilane
PubChem CID15161214
Molecular FormulaC25H44O5SSi2
Molecular Weight512.86 g/mol
Exact Mass512.24
IUPAC Name[(1S,2R,3R,4R,6S)-3-(benzenesulfonyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1C[C@H]2O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H44O5SSi2/c1-24(2,3)32(7,8)28-17-18-16-20-23(31(26,27)19-14-12-11-13-15-19)22(21(18)29-20)30-33(9,10)25(4,5)6/h11-15,18,20-23H,16-17H2,1-10H3/t18-,20+,21-,22+,23+/m0/s1
InChIKeyXXJNQBFPMMXSSJ-KDQFFHPLSA-N
XLogP6.03
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.86
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [(1S,2R,3R,4R,6S)-3-(benzenesulfonyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1S,2R,3R,4R,6S)-3-(benzenesulfonyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]oxy-tert-butyl-dimethylsilane (CID 15161214) is [(1S,2R,3R,4R,6S)-3-(benzenesulfonyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1S,2R,3R,4R,6S)-3-(benzenesulfonyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1S,2R,3R,4R,6S)-3-(benzenesulfonyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]oxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)OC[C@@H]1C[C@H]2O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2S(=O)(=O)c1ccccc1.
What is the InChIKey of [(1S,2R,3R,4R,6S)-3-(benzenesulfonyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is XXJNQBFPMMXSSJ-KDQFFHPLSA-N. The full InChI is InChI=1S/C25H44O5SSi2/c1-24(2,3)32(7,8)28-17-18-16-20-23(31(26,27)19-14-12-11-13-15-19)22(21(18)29-20)30-33(9,10)25(4,5)6/h11-15,18,20-23H,16-17H2,1-10H3/t18-,20+,21-,22+,23+/m0/s1.
What are the key properties of [(1S,2R,3R,4R,6S)-3-(benzenesulfonyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]oxy-tert-butyl-dimethylsilane?
[(1S,2R,3R,4R,6S)-3-(benzenesulfonyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 512.86 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4R,6S)-3-(benzenesulfonyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 15161214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).