[(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

C29H44O4SSi — CID 134835502

IUPAC[(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
SMILESC/C(=C\C(CC#CC[Si](C)(C)C)S(=O)(=O)c1ccc(C)cc1)CC[C@H]1O[C@]1(C)CC[C@H]1OC1(C)C
InChIInChI=1S/C29H44O4SSi/c1-22-12-15-24(16-13-22)34(30,31)25(11-9-10-20-35(6,7)8)21-23(2)14-17-27-29(5,33-27)19-18-26-28(3,4)32-26/h12-13,15-16,21,25-27H,11,14,17-20H2,1-8H3/b23-21+/t25?,26-,27-,29-/m1/s1
InChIKeyYGEWXIACHFKCMA-IKWCEPTFSA-N
MW516.82 g/mol
LogP6.71
Rot. Bonds11

About [(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

[(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 (PubChem CID 134835502) has the molecular formula C29H44O4SSi and a molecular weight of 516.82 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID134835502
Molecular FormulaC29H44O4SSi
Molecular Weight516.82 g/mol
Exact Mass516.27
IUPAC Name[(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
SMILESC/C(=C\C(CC#CC[Si](C)(C)C)S(=O)(=O)c1ccc(C)cc1)CC[C@H]1O[C@]1(C)CC[C@H]1OC1(C)C
InChIInChI=1S/C29H44O4SSi/c1-22-12-15-24(16-13-22)34(30,31)25(11-9-10-20-35(6,7)8)21-23(2)14-17-27-29(5,33-27)19-18-26-28(3,4)32-26/h12-13,15-16,21,25-27H,11,14,17-20H2,1-8H3/b23-21+/t25?,26-,27-,29-/m1/s1
InChIKeyYGEWXIACHFKCMA-IKWCEPTFSA-N
XLogP6.71
TPSA59.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.82
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R,4S)-1-(benzenesulfonyl)-2,4-dimethyl-6-(oxiran-2-yl)hexan-3-yl]oxy-tert-butyl-dimethylsilane
CID 11133706
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
2-[2-(4-Methylsulfonylphenyl)-3-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)propyl]oxirane
CID 11325227
(2R,3R)-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2-methyl-3-[(E)-3-methyl-5-(4-methylphenyl)sulfonylpent-3-enyl]oxirane
CID 44518292
(2R,3R)-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-[(3E,7E)-10-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3,8-dimethyl-6-(4-methylphenyl)sulfonyldeca-3,7-dienyl]-2-methyloxirane
CID 44518436
[(1R,2R,3R,4S,7R)-2-(benzenesulfonyl)-3-methyl-8-oxabicyclo[5.1.0]octan-4-yl]oxy-tert-butyl-dimethylsilane
CID 101200593
(2R,3R)-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-[(3E,7E)-10-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3,8-dimethyl-7-(4-methylphenyl)sulfonyldeca-3,7-dienyl]-2-methyloxirane
CID 102296918
[(4S,5R)-2,2-ditert-butyl-4-[[3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-1,3,2-dioxasilinan-5-yl]oxy-diethyl-propan-2-ylsilane
CID 122207091
QT3X9Lsv55
CID 169490847
[(4S,5R)-2,2-ditert-butyl-4-[[(2R,3R)-3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-1,3,2-dioxasilinan-5-yl]oxy-diethyl-propan-2-ylsilane
CID 177527778

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C/C(=C\C(CC#CC[Si](C)(C)C)S(=O)(=O)c1ccc(C)cc1)CC[C@H]1O[C@]1(C)CC[C@H]1OC1(C)C.
What is the InChIKey of [(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?
The InChIKey is YGEWXIACHFKCMA-IKWCEPTFSA-N. The full InChI is InChI=1S/C29H44O4SSi/c1-22-12-15-24(16-13-22)34(30,31)25(11-9-10-20-35(6,7)8)21-23(2)14-17-27-29(5,33-27)19-18-26-28(3,4)32-26/h12-13,15-16,21,25-27H,11,14,17-20H2,1-8H3/b23-21+/t25?,26-,27-,29-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 516.82 g/mol, XLogP of 6.71, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 134835502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).