2-methyl-6-methylidene-7-(4-methylphenyl)sulfonyl-8-trimethylsilyloctan-4-ol

C20H34O3SSi — CID 11014449

IUPAC2-methyl-6-methylidene-7-(4-methylphenyl)sulfonyl-8-trimethylsilyloctan-4-ol
SMILESC=C(CC(O)CC(C)C)C(C[Si](C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H34O3SSi/c1-15(2)12-18(21)13-17(4)20(14-25(5,6)7)24(22,23)19-10-8-16(3)9-11-19/h8-11,15,18,20-21H,4,12-14H2,1-3,5-7H3
InChIKeyZZZBGZAGWAROBQ-UHFFFAOYSA-N
MW382.64 g/mol
LogP4.83
Rot. Bonds9

About 2-methyl-6-methylidene-7-(4-methylphenyl)sulfonyl-8-trimethylsilyloctan-4-ol

2-methyl-6-methylidene-7-(4-methylphenyl)sulfonyl-8-trimethylsilyloctan-4-ol (PubChem CID 11014449) has the molecular formula C20H34O3SSi and a molecular weight of 382.64 g/mol. Its IUPAC name is 2-methyl-6-methylidene-7-(4-methylphenyl)sulfonyl-8-trimethylsilyloctan-4-ol.

Molecular Properties

Compound Name2-methyl-6-methylidene-7-(4-methylphenyl)sulfonyl-8-trimethylsilyloctan-4-ol
PubChem CID11014449
Molecular FormulaC20H34O3SSi
Molecular Weight382.64 g/mol
Exact Mass382.20
IUPAC Name2-methyl-6-methylidene-7-(4-methylphenyl)sulfonyl-8-trimethylsilyloctan-4-ol
SMILESC=C(CC(O)CC(C)C)C(C[Si](C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H34O3SSi/c1-15(2)12-18(21)13-17(4)20(14-25(5,6)7)24(22,23)19-10-8-16(3)9-11-19/h8-11,15,18,20-21H,4,12-14H2,1-3,5-7H3
InChIKeyZZZBGZAGWAROBQ-UHFFFAOYSA-N
XLogP4.83
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.64
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-3-(4-methylphenyl)sulfonylpropan-1-ol
CID 14640298
(2R,3S,6E)-5-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-6,10-dien-3-ol
CID 14704706
(3R,4S)-2-(benzenesulfonyl)-3-methylnon-1-en-4-ol
CID 14891593
(4R,5S)-4-[1-(benzenesulfonyl)ethenyl]decan-5-ol
CID 14891604
(4R,5R)-4-[1-(benzenesulfonyl)ethenyl]decan-5-ol
CID 14891605
(2S,3R)-1-fluoro-3-[4-(3-fluoropropylsulfonyl)phenyl]butan-2-ol
CID 129314242
(3S,4S)-2-methyl-3-[(4-methylphenyl)sulfonylmethyl]pentane-2,4-diol
CID 10356675
tert-butyl-dimethyl-[(2S)-1-[(S)-(4-methylphenyl)sulfinyl]propan-2-yl]oxysilane
CID 10380832
2-Butanol, 3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]-, (2S)-
CID 10933197
[(2S,3S,6S)-1-(benzenesulfonyl)-2,6-dimethyloct-7-en-3-yl]oxy-tert-butyl-dimethylsilane
CID 11004146
[(4R,7E)-9-(benzenesulfonyl)-7-methylnona-1,7-dien-4-yl]oxy-tert-butyl-dimethylsilane
CID 11069577
1-(4-Methylphenyl)sulfonylpentan-3-ol
CID 11128481

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-methylidene-7-(4-methylphenyl)sulfonyl-8-trimethylsilyloctan-4-ol?
The IUPAC name of 2-methyl-6-methylidene-7-(4-methylphenyl)sulfonyl-8-trimethylsilyloctan-4-ol (CID 11014449) is 2-methyl-6-methylidene-7-(4-methylphenyl)sulfonyl-8-trimethylsilyloctan-4-ol.
What is the SMILES notation for 2-methyl-6-methylidene-7-(4-methylphenyl)sulfonyl-8-trimethylsilyloctan-4-ol?
The canonical SMILES for 2-methyl-6-methylidene-7-(4-methylphenyl)sulfonyl-8-trimethylsilyloctan-4-ol is C=C(CC(O)CC(C)C)C(C[Si](C)(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-methyl-6-methylidene-7-(4-methylphenyl)sulfonyl-8-trimethylsilyloctan-4-ol?
The InChIKey is ZZZBGZAGWAROBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O3SSi/c1-15(2)12-18(21)13-17(4)20(14-25(5,6)7)24(22,23)19-10-8-16(3)9-11-19/h8-11,15,18,20-21H,4,12-14H2,1-3,5-7H3.
What are the key properties of 2-methyl-6-methylidene-7-(4-methylphenyl)sulfonyl-8-trimethylsilyloctan-4-ol?
2-methyl-6-methylidene-7-(4-methylphenyl)sulfonyl-8-trimethylsilyloctan-4-ol has a molecular weight of 382.64 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-methylidene-7-(4-methylphenyl)sulfonyl-8-trimethylsilyloctan-4-ol is sourced from PubChem (CID 11014449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).