8-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]octane-2,4-dione

C21H34O4SSi — CID 11464028

IUPAC8-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]octane-2,4-dione
SMILESCc1ccc([S@](=O)CC(=O)CC(=O)CCCCO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C21H34O4SSi/c1-17-10-12-20(13-11-17)26(24)16-19(23)15-18(22)9-7-8-14-25-27(5,6)21(2,3)4/h10-13H,7-9,14-16H2,1-6H3/t26-/m1/s1
InChIKeyORQRSKZHVVUFTG-AREMUKBSSA-N
MW410.65 g/mol
LogP4.82
Rot. Bonds11

About 8-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]octane-2,4-dione

8-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]octane-2,4-dione (PubChem CID 11464028) has the molecular formula C21H34O4SSi and a molecular weight of 410.65 g/mol. Its IUPAC name is 8-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]octane-2,4-dione.

Molecular Properties

Compound Name8-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]octane-2,4-dione
PubChem CID11464028
Molecular FormulaC21H34O4SSi
Molecular Weight410.65 g/mol
Exact Mass410.19
IUPAC Name8-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]octane-2,4-dione
SMILESCc1ccc([S@](=O)CC(=O)CC(=O)CCCCO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C21H34O4SSi/c1-17-10-12-20(13-11-17)26(24)16-19(23)15-18(22)9-7-8-14-25-27(5,6)21(2,3)4/h10-13H,7-9,14-16H2,1-6H3/t26-/m1/s1
InChIKeyORQRSKZHVVUFTG-AREMUKBSSA-N
XLogP4.82
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.65
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 8-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]octane-2,4-dione with MolForge

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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
ethyl 7-[(R)-(4-methylphenyl)sulfinyl]-6-oxoheptanoate
CID 11335894
trans-(4S,5R)-2-(benzenesulfinyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-triethylsilyloxyethyl)cyclohexan-1-one
CID 11598697
methyl 7-[(R)-(4-methylphenyl)sulfinyl]-6-oxoheptanoate
CID 134855482
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
6-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]hexan-2-one
CID 11068615
6-[Diethoxy(methyl)silyl]-1-(4-methylsulfonylphenyl)hexan-2-one
CID 58382923
6-[tert-butyl(dimethyl)silyl]oxy-1-[(S)-(4-methylphenyl)sulfinyl]hexan-2-one
CID 67709024
3-(Benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxynon-8-en-4-one
CID 89441340

Frequently Asked Questions

What is the IUPAC name of 8-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]octane-2,4-dione?
The IUPAC name of 8-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]octane-2,4-dione (CID 11464028) is 8-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]octane-2,4-dione.
What is the SMILES notation for 8-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]octane-2,4-dione?
The canonical SMILES for 8-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]octane-2,4-dione is Cc1ccc([S@](=O)CC(=O)CC(=O)CCCCO[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of 8-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]octane-2,4-dione?
The InChIKey is ORQRSKZHVVUFTG-AREMUKBSSA-N. The full InChI is InChI=1S/C21H34O4SSi/c1-17-10-12-20(13-11-17)26(24)16-19(23)15-18(22)9-7-8-14-25-27(5,6)21(2,3)4/h10-13H,7-9,14-16H2,1-6H3/t26-/m1/s1.
What are the key properties of 8-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]octane-2,4-dione?
8-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]octane-2,4-dione has a molecular weight of 410.65 g/mol, XLogP of 4.82, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]octane-2,4-dione is sourced from PubChem (CID 11464028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).