6-(benzenesulfonyl)-14-[tert-butyl(dimethyl)silyl]oxy-2-hydroxytetradecan-5-one

C26H46O5SSi — CID 11504246

IUPAC6-(benzenesulfonyl)-14-[tert-butyl(dimethyl)silyl]oxy-2-hydroxytetradecan-5-one
SMILESCC(O)CCC(=O)C(CCCCCCCCO[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H46O5SSi/c1-22(27)19-20-24(28)25(32(29,30)23-16-12-11-13-17-23)18-14-9-7-8-10-15-21-31-33(5,6)26(2,3)4/h11-13,16-17,22,25,27H,7-10,14-15,18-21H2,1-6H3
InChIKeyCCZRMJXUWNFBOO-UHFFFAOYSA-N
MW498.80 g/mol
LogP6.31
Rot. Bonds16

About 6-(benzenesulfonyl)-14-[tert-butyl(dimethyl)silyl]oxy-2-hydroxytetradecan-5-one

6-(benzenesulfonyl)-14-[tert-butyl(dimethyl)silyl]oxy-2-hydroxytetradecan-5-one (PubChem CID 11504246) has the molecular formula C26H46O5SSi and a molecular weight of 498.80 g/mol. Its IUPAC name is 6-(benzenesulfonyl)-14-[tert-butyl(dimethyl)silyl]oxy-2-hydroxytetradecan-5-one.

Molecular Properties

Compound Name6-(benzenesulfonyl)-14-[tert-butyl(dimethyl)silyl]oxy-2-hydroxytetradecan-5-one
PubChem CID11504246
Molecular FormulaC26H46O5SSi
Molecular Weight498.80 g/mol
Exact Mass498.28
IUPAC Name6-(benzenesulfonyl)-14-[tert-butyl(dimethyl)silyl]oxy-2-hydroxytetradecan-5-one
SMILESCC(O)CCC(=O)C(CCCCCCCCO[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H46O5SSi/c1-22(27)19-20-24(28)25(32(29,30)23-16-12-11-13-17-23)18-14-9-7-8-10-15-21-31-33(5,6)26(2,3)4/h11-13,16-17,22,25,27H,7-10,14-15,18-21H2,1-6H3
InChIKeyCCZRMJXUWNFBOO-UHFFFAOYSA-N
XLogP6.31
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.80
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
(2R,3S,4S)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpropyl)cyclopentan-1-one
CID 100950607
2-(Benzenesulfonyl)-6-hydroxyheptan-3-one
CID 134864980
(8S,9S)-6-(benzenesulfonyl)-10-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-9-(methoxymethoxy)-4,8-dimethyldecan-5-one
CID 134878945
4-(Benzenesulfonyl)-1-hydroxynonan-3-one
CID 13164090
4-(Benzenesulfonyl)-1-hydroxyundecan-3-one
CID 13164091
4-(Benzenesulfonyl)-1-hydroxy-2-methylundecan-3-one
CID 13164092
5-(Benzenesulfonyl)-2-hydroxydecan-4-one
CID 13164093
6-(Benzenesulfonyl)-1-hydroxytridecan-5-one
CID 13164095
1-(Benzenesulfonyl)-7-hydroxyheptan-2-one
CID 13164096

Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonyl)-14-[tert-butyl(dimethyl)silyl]oxy-2-hydroxytetradecan-5-one?
The IUPAC name of 6-(benzenesulfonyl)-14-[tert-butyl(dimethyl)silyl]oxy-2-hydroxytetradecan-5-one (CID 11504246) is 6-(benzenesulfonyl)-14-[tert-butyl(dimethyl)silyl]oxy-2-hydroxytetradecan-5-one.
What is the SMILES notation for 6-(benzenesulfonyl)-14-[tert-butyl(dimethyl)silyl]oxy-2-hydroxytetradecan-5-one?
The canonical SMILES for 6-(benzenesulfonyl)-14-[tert-butyl(dimethyl)silyl]oxy-2-hydroxytetradecan-5-one is CC(O)CCC(=O)C(CCCCCCCCO[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 6-(benzenesulfonyl)-14-[tert-butyl(dimethyl)silyl]oxy-2-hydroxytetradecan-5-one?
The InChIKey is CCZRMJXUWNFBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O5SSi/c1-22(27)19-20-24(28)25(32(29,30)23-16-12-11-13-17-23)18-14-9-7-8-10-15-21-31-33(5,6)26(2,3)4/h11-13,16-17,22,25,27H,7-10,14-15,18-21H2,1-6H3.
What are the key properties of 6-(benzenesulfonyl)-14-[tert-butyl(dimethyl)silyl]oxy-2-hydroxytetradecan-5-one?
6-(benzenesulfonyl)-14-[tert-butyl(dimethyl)silyl]oxy-2-hydroxytetradecan-5-one has a molecular weight of 498.80 g/mol, XLogP of 6.31, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonyl)-14-[tert-butyl(dimethyl)silyl]oxy-2-hydroxytetradecan-5-one is sourced from PubChem (CID 11504246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).