[(1S,2R,3R,7S)-6-(benzenesulfonyl)-2-methyl-8-oxabicyclo[5.1.0]oct-5-en-3-yl]oxy-tert-butyl-dimethylsilane

C20H30O4SSi — CID 102254191

IUPAC[(1S,2R,3R,7S)-6-(benzenesulfonyl)-2-methyl-8-oxabicyclo[5.1.0]oct-5-en-3-yl]oxy-tert-butyl-dimethylsilane
SMILESC[C@@H]1[C@@H]2O[C@@H]2C(S(=O)(=O)c2ccccc2)=CC[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H30O4SSi/c1-14-16(24-26(5,6)20(2,3)4)12-13-17(19-18(14)23-19)25(21,22)15-10-8-7-9-11-15/h7-11,13-14,16,18-19H,12H2,1-6H3/t14-,16+,18-,19+/m0/s1
InChIKeyBSAHXFQOEPOUJF-QNDJGXFYSA-N
MW394.61 g/mol
LogP4.54
Rot. Bonds4

About [(1S,2R,3R,7S)-6-(benzenesulfonyl)-2-methyl-8-oxabicyclo[5.1.0]oct-5-en-3-yl]oxy-tert-butyl-dimethylsilane

[(1S,2R,3R,7S)-6-(benzenesulfonyl)-2-methyl-8-oxabicyclo[5.1.0]oct-5-en-3-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 102254191) has the molecular formula C20H30O4SSi and a molecular weight of 394.61 g/mol. Its IUPAC name is [(1S,2R,3R,7S)-6-(benzenesulfonyl)-2-methyl-8-oxabicyclo[5.1.0]oct-5-en-3-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1S,2R,3R,7S)-6-(benzenesulfonyl)-2-methyl-8-oxabicyclo[5.1.0]oct-5-en-3-yl]oxy-tert-butyl-dimethylsilane
PubChem CID102254191
Molecular FormulaC20H30O4SSi
Molecular Weight394.61 g/mol
Exact Mass394.16
IUPAC Name[(1S,2R,3R,7S)-6-(benzenesulfonyl)-2-methyl-8-oxabicyclo[5.1.0]oct-5-en-3-yl]oxy-tert-butyl-dimethylsilane
SMILESC[C@@H]1[C@@H]2O[C@@H]2C(S(=O)(=O)c2ccccc2)=CC[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H30O4SSi/c1-14-16(24-26(5,6)20(2,3)4)12-13-17(19-18(14)23-19)25(21,22)15-10-8-7-9-11-15/h7-11,13-14,16,18-19H,12H2,1-6H3/t14-,16+,18-,19+/m0/s1
InChIKeyBSAHXFQOEPOUJF-QNDJGXFYSA-N
XLogP4.54
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.61
LogP ≤ 54.54
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

[(1S,2R,5R)-3-(benzenesulfonyl)-5-methoxy-2-methylcyclohept-3-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 90873445
[(1S,2S,3R,7S)-6-(benzenesulfonyl)-2-methyl-8-oxabicyclo[5.1.0]oct-5-en-3-yl]oxy-tert-butyl-dimethylsilane
CID 11589291
2-[(2S,6R)-2-[(2R)-3-(benzenesulfonyl)-2-methylpropyl]-3,6-dihydro-2H-pyran-6-yl]ethoxy-tert-butyl-dimethylsilane
CID 102127109
[(1S,2S,6R,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 102254196
[(1S,2R,6R,7R)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 139039373
[(1R,2R,6S,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 139039374
[(1S,2S,3R,6R)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylcyclohept-4-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 139115545
[(1S,2S,6S,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-yl] acetate
CID 139117922
tert-butyl-[2-[5,5-dimethyl-3-(4-methylphenyl)sulfonyl-2H-furan-2-yl]ethoxy]-dimethylsilane
CID 154711724
[(2R,3R)-3-(benzenesulfonyl)-3-prop-2-enyloxiran-2-yl]methoxy-tert-butyl-dimethylsilane
CID 10406752
(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,5S,6R,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethylcyclohept-2-en-1-ol
CID 10070174

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,7S)-6-(benzenesulfonyl)-2-methyl-8-oxabicyclo[5.1.0]oct-5-en-3-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1S,2R,3R,7S)-6-(benzenesulfonyl)-2-methyl-8-oxabicyclo[5.1.0]oct-5-en-3-yl]oxy-tert-butyl-dimethylsilane (CID 102254191) is [(1S,2R,3R,7S)-6-(benzenesulfonyl)-2-methyl-8-oxabicyclo[5.1.0]oct-5-en-3-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1S,2R,3R,7S)-6-(benzenesulfonyl)-2-methyl-8-oxabicyclo[5.1.0]oct-5-en-3-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1S,2R,3R,7S)-6-(benzenesulfonyl)-2-methyl-8-oxabicyclo[5.1.0]oct-5-en-3-yl]oxy-tert-butyl-dimethylsilane is C[C@@H]1[C@@H]2O[C@@H]2C(S(=O)(=O)c2ccccc2)=CC[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1S,2R,3R,7S)-6-(benzenesulfonyl)-2-methyl-8-oxabicyclo[5.1.0]oct-5-en-3-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is BSAHXFQOEPOUJF-QNDJGXFYSA-N. The full InChI is InChI=1S/C20H30O4SSi/c1-14-16(24-26(5,6)20(2,3)4)12-13-17(19-18(14)23-19)25(21,22)15-10-8-7-9-11-15/h7-11,13-14,16,18-19H,12H2,1-6H3/t14-,16+,18-,19+/m0/s1.
What are the key properties of [(1S,2R,3R,7S)-6-(benzenesulfonyl)-2-methyl-8-oxabicyclo[5.1.0]oct-5-en-3-yl]oxy-tert-butyl-dimethylsilane?
[(1S,2R,3R,7S)-6-(benzenesulfonyl)-2-methyl-8-oxabicyclo[5.1.0]oct-5-en-3-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 394.61 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,7S)-6-(benzenesulfonyl)-2-methyl-8-oxabicyclo[5.1.0]oct-5-en-3-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 102254191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).