6-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyl-1-phenylheptan-3-one

C26H38O4SSi — CID 10254334

IUPAC6-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyl-1-phenylheptan-3-one
SMILESCc1ccc(S(=O)(=O)C(CC(C)O[Si](C)(C)C(C)(C)C)C(=O)CCc2ccccc2)cc1
InChIInChI=1S/C26H38O4SSi/c1-20-13-16-23(17-14-20)31(28,29)25(19-21(2)30-32(6,7)26(3,4)5)24(27)18-15-22-11-9-8-10-12-22/h8-14,16-17,21,25H,15,18-19H2,1-7H3
InChIKeyODLJWVWIFJNMHE-UHFFFAOYSA-N
MW474.74 g/mol
LogP6.14
Rot. Bonds10

About 6-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyl-1-phenylheptan-3-one

6-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyl-1-phenylheptan-3-one (PubChem CID 10254334) has the molecular formula C26H38O4SSi and a molecular weight of 474.74 g/mol. Its IUPAC name is 6-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyl-1-phenylheptan-3-one.

Molecular Properties

Compound Name6-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyl-1-phenylheptan-3-one
PubChem CID10254334
Molecular FormulaC26H38O4SSi
Molecular Weight474.74 g/mol
Exact Mass474.23
IUPAC Name6-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyl-1-phenylheptan-3-one
SMILESCc1ccc(S(=O)(=O)C(CC(C)O[Si](C)(C)C(C)(C)C)C(=O)CCc2ccccc2)cc1
InChIInChI=1S/C26H38O4SSi/c1-20-13-16-23(17-14-20)31(28,29)25(19-21(2)30-32(6,7)26(3,4)5)24(27)18-15-22-11-9-8-10-12-22/h8-14,16-17,21,25H,15,18-19H2,1-7H3
InChIKeyODLJWVWIFJNMHE-UHFFFAOYSA-N
XLogP6.14
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.74
LogP ≤ 56.14
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
(4aS,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-4a,5,6,8-tetrahydro-4H-benzo[8]annulen-3-one
CID 11113711
(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
trans-(4S,5R)-2-(benzenesulfinyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-triethylsilyloxyethyl)cyclohexan-1-one
CID 11598697
(4aS,5R,8S,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-4-methylidene-4a,5,6,8-tetrahydrobenzo[8]annulen-3-one
CID 90795594
(2R,3S,4S)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpropyl)cyclopentan-1-one
CID 100950607
methyl 5-[(6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-2-methylpentanoate
CID 134842648
S-phenyl (2S,3R)-5-phenyl-2-(phenylsulfanylmethyl)-3-triethylsilyloxypentanethioate
CID 134940380
(2R,3R)-5-phenyl-2-(phenylsulfanylmethyl)-3-triethylsilyloxypentanal
CID 134940383
1-(Benzenesulfonyl)-1-methoxy-3-phenylpropan-2-one
CID 166437079
(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-7-phenyl-4-phenylsulfanylheptan-2-one
CID 10323000
6-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]hexan-2-one
CID 11068615

Frequently Asked Questions

What is the IUPAC name of 6-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyl-1-phenylheptan-3-one?
The IUPAC name of 6-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyl-1-phenylheptan-3-one (CID 10254334) is 6-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyl-1-phenylheptan-3-one.
What is the SMILES notation for 6-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyl-1-phenylheptan-3-one?
The canonical SMILES for 6-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyl-1-phenylheptan-3-one is Cc1ccc(S(=O)(=O)C(CC(C)O[Si](C)(C)C(C)(C)C)C(=O)CCc2ccccc2)cc1.
What is the InChIKey of 6-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyl-1-phenylheptan-3-one?
The InChIKey is ODLJWVWIFJNMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O4SSi/c1-20-13-16-23(17-14-20)31(28,29)25(19-21(2)30-32(6,7)26(3,4)5)24(27)18-15-22-11-9-8-10-12-22/h8-14,16-17,21,25H,15,18-19H2,1-7H3.
What are the key properties of 6-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyl-1-phenylheptan-3-one?
6-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyl-1-phenylheptan-3-one has a molecular weight of 474.74 g/mol, XLogP of 6.14, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyl-1-phenylheptan-3-one is sourced from PubChem (CID 10254334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).