(8S)-8-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonylnonan-4-one

C22H38O4SSi — CID 10365166

IUPAC(8S)-8-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonylnonan-4-one
SMILESCCCC(=O)C(CC[C@H](C)O[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H38O4SSi/c1-9-10-20(23)21(27(24,25)19-14-11-17(2)12-15-19)16-13-18(3)26-28(7,8)22(4,5)6/h11-12,14-15,18,21H,9-10,13,16H2,1-8H3/t18-,21?/m0/s1
InChIKeyVEUZWBBBANSJHH-YMXDCFFPSA-N
MW426.70 g/mol
LogP5.70
Rot. Bonds10

About (8S)-8-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonylnonan-4-one

(8S)-8-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonylnonan-4-one (PubChem CID 10365166) has the molecular formula C22H38O4SSi and a molecular weight of 426.70 g/mol. Its IUPAC name is (8S)-8-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonylnonan-4-one.

Molecular Properties

Compound Name(8S)-8-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonylnonan-4-one
PubChem CID10365166
Molecular FormulaC22H38O4SSi
Molecular Weight426.70 g/mol
Exact Mass426.23
IUPAC Name(8S)-8-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonylnonan-4-one
SMILESCCCC(=O)C(CC[C@H](C)O[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H38O4SSi/c1-9-10-20(23)21(27(24,25)19-14-11-17(2)12-15-19)16-13-18(3)26-28(7,8)22(4,5)6/h11-12,14-15,18,21H,9-10,13,16H2,1-8H3/t18-,21?/m0/s1
InChIKeyVEUZWBBBANSJHH-YMXDCFFPSA-N
XLogP5.70
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.70
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloctan-4-one
CID 10001750
(2S,3R,4S,10R,11S,14S)-1-(benzenesulfonyl)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,10,14-tetramethylhexadec-15-en-7-one
CID 11146868
(7S,9R,10R)-1-(benzenesulfonyl)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,2-dimethylundecan-3-one
CID 11479054
trans-(4S,5R)-2-(benzenesulfinyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-triethylsilyloxyethyl)cyclohexan-1-one
CID 11598697
(2R,3S,4S)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethylcyclopentan-1-one
CID 100950606
(2R,3S,4S)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpropyl)cyclopentan-1-one
CID 100950607
trans-(2S,5S)-2-[(R)-(4-methylphenyl)sulfinyl]-5-[tri(propan-2-yl)silyloxymethyl]cyclopentan-1-one
CID 134971235
1,10-Dihydroxy-6-(4-methylphenyl)sulfonyldecan-5-one
CID 21637128
methyl (5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfinylhexanoate
CID 21671022
7-(Hydroxymethyl)-6-(4-methylphenyl)sulfonyloct-7-en-3-one
CID 21729159
6-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]hexan-2-one
CID 11068615
(E)-9-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxyundec-3-ene-2,8-dione
CID 46894314

Frequently Asked Questions

What is the IUPAC name of (8S)-8-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonylnonan-4-one?
The IUPAC name of (8S)-8-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonylnonan-4-one (CID 10365166) is (8S)-8-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonylnonan-4-one.
What is the SMILES notation for (8S)-8-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonylnonan-4-one?
The canonical SMILES for (8S)-8-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonylnonan-4-one is CCCC(=O)C(CC[C@H](C)O[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (8S)-8-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonylnonan-4-one?
The InChIKey is VEUZWBBBANSJHH-YMXDCFFPSA-N. The full InChI is InChI=1S/C22H38O4SSi/c1-9-10-20(23)21(27(24,25)19-14-11-17(2)12-15-19)16-13-18(3)26-28(7,8)22(4,5)6/h11-12,14-15,18,21H,9-10,13,16H2,1-8H3/t18-,21?/m0/s1.
What are the key properties of (8S)-8-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonylnonan-4-one?
(8S)-8-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonylnonan-4-one has a molecular weight of 426.70 g/mol, XLogP of 5.70, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonylnonan-4-one is sourced from PubChem (CID 10365166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).