[(1R,2R,3R,4S,7R)-2-(benzenesulfonyl)-3-methyl-8-oxabicyclo[5.1.0]octan-4-yl]oxy-tert-butyl-dimethylsilane

C20H32O4SSi — CID 101200593

IUPAC[(1R,2R,3R,4S,7R)-2-(benzenesulfonyl)-3-methyl-8-oxabicyclo[5.1.0]octan-4-yl]oxy-tert-butyl-dimethylsilane
SMILESC[C@H]1[C@@H](S(=O)(=O)c2ccccc2)[C@@H]2O[C@@H]2CC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H32O4SSi/c1-14-16(24-26(5,6)20(2,3)4)12-13-17-18(23-17)19(14)25(21,22)15-10-8-7-9-11-15/h7-11,14,16-19H,12-13H2,1-6H3/t14-,16+,17-,18-,19-/m1/s1
InChIKeyRJGUXSTZKXLCNT-RSRPTUBKSA-N
MW396.63 g/mol
LogP4.42
Rot. Bonds4

About [(1R,2R,3R,4S,7R)-2-(benzenesulfonyl)-3-methyl-8-oxabicyclo[5.1.0]octan-4-yl]oxy-tert-butyl-dimethylsilane

[(1R,2R,3R,4S,7R)-2-(benzenesulfonyl)-3-methyl-8-oxabicyclo[5.1.0]octan-4-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 101200593) has the molecular formula C20H32O4SSi and a molecular weight of 396.63 g/mol. Its IUPAC name is [(1R,2R,3R,4S,7R)-2-(benzenesulfonyl)-3-methyl-8-oxabicyclo[5.1.0]octan-4-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1R,2R,3R,4S,7R)-2-(benzenesulfonyl)-3-methyl-8-oxabicyclo[5.1.0]octan-4-yl]oxy-tert-butyl-dimethylsilane
PubChem CID101200593
Molecular FormulaC20H32O4SSi
Molecular Weight396.63 g/mol
Exact Mass396.18
IUPAC Name[(1R,2R,3R,4S,7R)-2-(benzenesulfonyl)-3-methyl-8-oxabicyclo[5.1.0]octan-4-yl]oxy-tert-butyl-dimethylsilane
SMILESC[C@H]1[C@@H](S(=O)(=O)c2ccccc2)[C@@H]2O[C@@H]2CC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H32O4SSi/c1-14-16(24-26(5,6)20(2,3)4)12-13-17-18(23-17)19(14)25(21,22)15-10-8-7-9-11-15/h7-11,14,16-19H,12-13H2,1-6H3/t14-,16+,17-,18-,19-/m1/s1
InChIKeyRJGUXSTZKXLCNT-RSRPTUBKSA-N
XLogP4.42
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.63
LogP ≤ 54.42
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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Related Compounds

[(2S)-1-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane
CID 58991065
[(2S,3R,4S)-1-(benzenesulfonyl)-2,4-dimethyl-6-(oxiran-2-yl)hexan-3-yl]oxy-tert-butyl-dimethylsilane
CID 11133706
[(1R)-1-[(2S,5R)-5-[(2S)-5-(benzenesulfonyl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]ethoxy]-tert-butyl-dimethylsilane
CID 52920662
[(E)-9-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-7-methyl-5-(4-methylphenyl)sulfonylnon-6-en-2-ynyl]-trimethylsilane
CID 134835502
tert-butyl-[(2S,3R,5S,6R)-5,6-dimethyl-2-[[(2R,3R)-3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]oxan-3-yl]oxy-dimethylsilane
CID 134955124
(1R)-1-[(1R)-2-(benzenesulfonyl)-2-ethenylcyclopropyl]-5-[tert-butyl(dimethyl)silyl]oxypentan-1-ol
CID 11101967
(1R, 2S, 3R, 4S, 7R)-(6-Benzenesulfonyl-2,4-dimethyl-8-oxabicyclo[5.1.0]oct-5-en-3-yloxy)-tert-butyldimethylsilane
CID 10070049
[(1S,2S,3R,4S,7S)-6-(benzenesulfonyl)-2,4-dimethyl-8-oxabicyclo[5.1.0]oct-5-en-3-yl]oxy-tert-butyl-dimethylsilane
CID 12061295
[(2S)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-ethyl-3-methyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane
CID 58077731
[(2S)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane
CID 58077794
[(2S)-1-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane
CID 58077823
[(1R,3R)-3-(benzenesulfonyl)-5-(2-prop-2-enoxyethyl)cyclohexyl]oxy-tert-butyl-dimethylsilane
CID 123148908

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4S,7R)-2-(benzenesulfonyl)-3-methyl-8-oxabicyclo[5.1.0]octan-4-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1R,2R,3R,4S,7R)-2-(benzenesulfonyl)-3-methyl-8-oxabicyclo[5.1.0]octan-4-yl]oxy-tert-butyl-dimethylsilane (CID 101200593) is [(1R,2R,3R,4S,7R)-2-(benzenesulfonyl)-3-methyl-8-oxabicyclo[5.1.0]octan-4-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1R,2R,3R,4S,7R)-2-(benzenesulfonyl)-3-methyl-8-oxabicyclo[5.1.0]octan-4-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1R,2R,3R,4S,7R)-2-(benzenesulfonyl)-3-methyl-8-oxabicyclo[5.1.0]octan-4-yl]oxy-tert-butyl-dimethylsilane is C[C@H]1[C@@H](S(=O)(=O)c2ccccc2)[C@@H]2O[C@@H]2CC[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1R,2R,3R,4S,7R)-2-(benzenesulfonyl)-3-methyl-8-oxabicyclo[5.1.0]octan-4-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is RJGUXSTZKXLCNT-RSRPTUBKSA-N. The full InChI is InChI=1S/C20H32O4SSi/c1-14-16(24-26(5,6)20(2,3)4)12-13-17-18(23-17)19(14)25(21,22)15-10-8-7-9-11-15/h7-11,14,16-19H,12-13H2,1-6H3/t14-,16+,17-,18-,19-/m1/s1.
What are the key properties of [(1R,2R,3R,4S,7R)-2-(benzenesulfonyl)-3-methyl-8-oxabicyclo[5.1.0]octan-4-yl]oxy-tert-butyl-dimethylsilane?
[(1R,2R,3R,4S,7R)-2-(benzenesulfonyl)-3-methyl-8-oxabicyclo[5.1.0]octan-4-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 396.63 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4S,7R)-2-(benzenesulfonyl)-3-methyl-8-oxabicyclo[5.1.0]octan-4-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 101200593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).