[(1R,2R)-5-(benzenesulfonyl)-2-methylcyclohepta-3,5-dien-1-yl]oxy-tert-butyl-dimethylsilane

C20H30O3SSi — CID 102254190

IUPAC[(1R,2R)-5-(benzenesulfonyl)-2-methylcyclohepta-3,5-dien-1-yl]oxy-tert-butyl-dimethylsilane
SMILESC[C@@H]1C=CC(S(=O)(=O)c2ccccc2)=CC[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H30O3SSi/c1-16-12-13-18(24(21,22)17-10-8-7-9-11-17)14-15-19(16)23-25(5,6)20(2,3)4/h7-14,16,19H,15H2,1-6H3/t16-,19-/m1/s1
InChIKeyZZZITMXFAXJDBA-VQIMIIECSA-N
MW378.61 g/mol
LogP5.33
Rot. Bonds4

About [(1R,2R)-5-(benzenesulfonyl)-2-methylcyclohepta-3,5-dien-1-yl]oxy-tert-butyl-dimethylsilane

[(1R,2R)-5-(benzenesulfonyl)-2-methylcyclohepta-3,5-dien-1-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 102254190) has the molecular formula C20H30O3SSi and a molecular weight of 378.61 g/mol. Its IUPAC name is [(1R,2R)-5-(benzenesulfonyl)-2-methylcyclohepta-3,5-dien-1-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1R,2R)-5-(benzenesulfonyl)-2-methylcyclohepta-3,5-dien-1-yl]oxy-tert-butyl-dimethylsilane
PubChem CID102254190
Molecular FormulaC20H30O3SSi
Molecular Weight378.61 g/mol
Exact Mass378.17
IUPAC Name[(1R,2R)-5-(benzenesulfonyl)-2-methylcyclohepta-3,5-dien-1-yl]oxy-tert-butyl-dimethylsilane
SMILESC[C@@H]1C=CC(S(=O)(=O)c2ccccc2)=CC[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H30O3SSi/c1-16-12-13-18(24(21,22)17-10-8-7-9-11-17)14-15-19(16)23-25(5,6)20(2,3)4/h7-14,16,19H,15H2,1-6H3/t16-,19-/m1/s1
InChIKeyZZZITMXFAXJDBA-VQIMIIECSA-N
XLogP5.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.61
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,6S,7R)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-ol
CID 139117918
[(1R,2R,6S)-3-(benzenesulfonyl)-2,6-dimethylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 10981797
(1R,4R,5S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohept-2-en-1-ol
CID 11246486
(1R,4S,5S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohept-2-en-1-ol
CID 11315459
[(1S)-3-(benzenesulfonyl)cyclohexa-2,5-dien-1-yl]oxy-tert-butyl-dimethylsilane
CID 101044433
2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-ol
CID 4593530
(1R,6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-dien-1-ol
CID 11014022
[(1R,4S,7R)-2-(benzenesulfonyl)-8-oxabicyclo[5.1.0]oct-2-en-4-yl]oxy-tert-butyl-dimethylsilane
CID 11280457
(1S,7S,8R,8aR)-8-(benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-ol
CID 134886788
[(1S,2S,3S,7S)-6-(benzenesulfonyl)-2-methyl-8-oxabicyclo[5.1.0]oct-5-en-3-yl]oxy-triethylsilane
CID 158910090
tert-butyl-dimethyl-[[(1S,2R,4S,5R)-5-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]silane
CID 12061237
[(2R,3S)-2-[[3-(benzenesulfonyl)oxiran-2-yl]methyl]oxan-3-yl]oxy-tert-butyl-dimethylsilane
CID 102288079

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-5-(benzenesulfonyl)-2-methylcyclohepta-3,5-dien-1-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1R,2R)-5-(benzenesulfonyl)-2-methylcyclohepta-3,5-dien-1-yl]oxy-tert-butyl-dimethylsilane (CID 102254190) is [(1R,2R)-5-(benzenesulfonyl)-2-methylcyclohepta-3,5-dien-1-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1R,2R)-5-(benzenesulfonyl)-2-methylcyclohepta-3,5-dien-1-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1R,2R)-5-(benzenesulfonyl)-2-methylcyclohepta-3,5-dien-1-yl]oxy-tert-butyl-dimethylsilane is C[C@@H]1C=CC(S(=O)(=O)c2ccccc2)=CC[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1R,2R)-5-(benzenesulfonyl)-2-methylcyclohepta-3,5-dien-1-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is ZZZITMXFAXJDBA-VQIMIIECSA-N. The full InChI is InChI=1S/C20H30O3SSi/c1-16-12-13-18(24(21,22)17-10-8-7-9-11-17)14-15-19(16)23-25(5,6)20(2,3)4/h7-14,16,19H,15H2,1-6H3/t16-,19-/m1/s1.
What are the key properties of [(1R,2R)-5-(benzenesulfonyl)-2-methylcyclohepta-3,5-dien-1-yl]oxy-tert-butyl-dimethylsilane?
[(1R,2R)-5-(benzenesulfonyl)-2-methylcyclohepta-3,5-dien-1-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 378.61 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-5-(benzenesulfonyl)-2-methylcyclohepta-3,5-dien-1-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 102254190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).