[(1R,3R)-3-(benzenesulfonyl)-5-(2-prop-2-enoxyethyl)cyclohexyl]oxy-tert-butyl-dimethylsilane

C23H38O4SSi — CID 123148908

IUPAC[(1R,3R)-3-(benzenesulfonyl)-5-(2-prop-2-enoxyethyl)cyclohexyl]oxy-tert-butyl-dimethylsilane
SMILESC=CCOCCC1C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C23H38O4SSi/c1-7-14-26-15-13-19-16-20(27-29(5,6)23(2,3)4)18-22(17-19)28(24,25)21-11-9-8-10-12-21/h7-12,19-20,22H,1,13-18H2,2-6H3/t19?,20-,22-/m1/s1
InChIKeyQYOGSSGBPLUQAD-NQUCAWMESA-N
MW438.71 g/mol
LogP5.61
Rot. Bonds9

About [(1R,3R)-3-(benzenesulfonyl)-5-(2-prop-2-enoxyethyl)cyclohexyl]oxy-tert-butyl-dimethylsilane

[(1R,3R)-3-(benzenesulfonyl)-5-(2-prop-2-enoxyethyl)cyclohexyl]oxy-tert-butyl-dimethylsilane (PubChem CID 123148908) has the molecular formula C23H38O4SSi and a molecular weight of 438.71 g/mol. Its IUPAC name is [(1R,3R)-3-(benzenesulfonyl)-5-(2-prop-2-enoxyethyl)cyclohexyl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1R,3R)-3-(benzenesulfonyl)-5-(2-prop-2-enoxyethyl)cyclohexyl]oxy-tert-butyl-dimethylsilane
PubChem CID123148908
Molecular FormulaC23H38O4SSi
Molecular Weight438.71 g/mol
Exact Mass438.23
IUPAC Name[(1R,3R)-3-(benzenesulfonyl)-5-(2-prop-2-enoxyethyl)cyclohexyl]oxy-tert-butyl-dimethylsilane
SMILESC=CCOCCC1C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C23H38O4SSi/c1-7-14-26-15-13-19-16-20(27-29(5,6)23(2,3)4)18-22(17-19)28(24,25)21-11-9-8-10-12-21/h7-12,19-20,22H,1,13-18H2,2-6H3/t19?,20-,22-/m1/s1
InChIKeyQYOGSSGBPLUQAD-NQUCAWMESA-N
XLogP5.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.71
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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
[(2R,3S,4S)-6-(benzenesulfonyl)-3-methyl-2-(4-phenylmethoxybutyl)oxan-4-yl]oxy-tert-butyl-dimethylsilane
CID 10951578
[(Z)-1-(benzenesulfonyl)-2-[(2R,3S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxan-2-yl]ethenyl]-triethylsilane
CID 11092607
[(2S,3R,4S)-1-(benzenesulfonyl)-2,4-dimethyl-6-(oxiran-2-yl)hexan-3-yl]oxy-tert-butyl-dimethylsilane
CID 11133706
[(1R,2R,4R)-4-(benzenesulfonylmethyl)-2-methoxycyclohexyl]oxy-tert-butyl-dimethylsilane
CID 14240060
[(1S,6S,8aS)-6-[2-(benzenesulfinyl)ethoxy]-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane
CID 16723992
[(1R)-1-[(2S,5R)-5-[(2S)-5-(benzenesulfonyl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]ethoxy]-tert-butyl-dimethylsilane
CID 52920662
[3-(Benzenesulfonyl)-5-(prop-2-enoxymethyl)cyclohexyl]oxy-tert-butyl-dimethylsilane
CID 124017436
(S)-5-(((2R,3R,4S,5S)-3-methoxy-5-(((2R,4R,6S)-4-methyl-3-methylene-6-(3-((triethylsilyl)oxy)propyl)tetrahydro-2H-pyran-2-yl)methyl)-4-((phenylsulfonyl) methyl)tetrahydrofuran-2-yl)methyl)-2,2,3,3,8,8,9,9-octamethyl-4,7-dioxa-3,8-disiladecane
CID 131749875
(S)-5-(((2R,3R,4S,5S)-3-methoxy-4-((phenylsulfonyl)methyl)-5-(2-((triethylsilyl)oxy)ethyl)tetrahydrofuran-2-yl)methyl)-2,2,3,3,8,8,9,9-octamethyl-4,7-dioxa-3,8-disiladecane
CID 131749894
[(2R,3R,4R,5S,6S)-2-[(E)-2-(benzenesulfonyl)ethenyl]-6-(iodomethyl)-3,5-dimethyloxan-4-yl]oxy-triethylsilane
CID 140807460
[(2S)-3-[(2R,3R,4R)-4-(benzenesulfonylmethyl)-5-[[(2R,4R)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methyloxolan-2-yl]-2-methylpropoxy]-tert-butyl-dimethylsilane
CID 157424702

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-3-(benzenesulfonyl)-5-(2-prop-2-enoxyethyl)cyclohexyl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1R,3R)-3-(benzenesulfonyl)-5-(2-prop-2-enoxyethyl)cyclohexyl]oxy-tert-butyl-dimethylsilane (CID 123148908) is [(1R,3R)-3-(benzenesulfonyl)-5-(2-prop-2-enoxyethyl)cyclohexyl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1R,3R)-3-(benzenesulfonyl)-5-(2-prop-2-enoxyethyl)cyclohexyl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1R,3R)-3-(benzenesulfonyl)-5-(2-prop-2-enoxyethyl)cyclohexyl]oxy-tert-butyl-dimethylsilane is C=CCOCCC1C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of [(1R,3R)-3-(benzenesulfonyl)-5-(2-prop-2-enoxyethyl)cyclohexyl]oxy-tert-butyl-dimethylsilane?
The InChIKey is QYOGSSGBPLUQAD-NQUCAWMESA-N. The full InChI is InChI=1S/C23H38O4SSi/c1-7-14-26-15-13-19-16-20(27-29(5,6)23(2,3)4)18-22(17-19)28(24,25)21-11-9-8-10-12-21/h7-12,19-20,22H,1,13-18H2,2-6H3/t19?,20-,22-/m1/s1.
What are the key properties of [(1R,3R)-3-(benzenesulfonyl)-5-(2-prop-2-enoxyethyl)cyclohexyl]oxy-tert-butyl-dimethylsilane?
[(1R,3R)-3-(benzenesulfonyl)-5-(2-prop-2-enoxyethyl)cyclohexyl]oxy-tert-butyl-dimethylsilane has a molecular weight of 438.71 g/mol, XLogP of 5.61, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-3-(benzenesulfonyl)-5-(2-prop-2-enoxyethyl)cyclohexyl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 123148908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).