(E)-9-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxyundec-3-ene-2,8-dione

C23H36O5SSi — CID 46894314

IUPAC(E)-9-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxyundec-3-ene-2,8-dione
SMILESCC(=O)/C=C/CCCC(=O)C(CCO[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H36O5SSi/c1-19(24)13-9-7-12-16-21(25)22(17-18-28-30(5,6)23(2,3)4)29(26,27)20-14-10-8-11-15-20/h8-11,13-15,22H,7,12,16-18H2,1-6H3/b13-9+
InChIKeyRAZBAPQWJHLXRG-UKTHLTGXSA-N
MW452.69 g/mol
LogP5.13
Rot. Bonds12

About (E)-9-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxyundec-3-ene-2,8-dione

(E)-9-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxyundec-3-ene-2,8-dione (PubChem CID 46894314) has the molecular formula C23H36O5SSi and a molecular weight of 452.69 g/mol. Its IUPAC name is (E)-9-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxyundec-3-ene-2,8-dione.

Molecular Properties

Compound Name(E)-9-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxyundec-3-ene-2,8-dione
PubChem CID46894314
Molecular FormulaC23H36O5SSi
Molecular Weight452.69 g/mol
Exact Mass452.21
IUPAC Name(E)-9-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxyundec-3-ene-2,8-dione
SMILESCC(=O)/C=C/CCCC(=O)C(CCO[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H36O5SSi/c1-19(24)13-9-7-12-16-21(25)22(17-18-28-30(5,6)23(2,3)4)29(26,27)20-14-10-8-11-15-20/h8-11,13-15,22H,7,12,16-18H2,1-6H3/b13-9+
InChIKeyRAZBAPQWJHLXRG-UKTHLTGXSA-N
XLogP5.13
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.69
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloctan-4-one
CID 10001750
methyl (4S)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxypentanoate
CID 11058149
(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
1-(Benzenesulfonyl)-1-methoxy-5-(trimethylsilylmethyl)hex-5-en-2-one
CID 11727958
(4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylcyclohex-2-en-1-one
CID 102181040
(4R,5R,6R)-(+)-2-Benzenesulfonyl-4-(t-butyldimethylsilyloxy)-5,6-dimethyl-2-cyclohexen-1-one
CID 11036671
(4R,6R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethylcyclohex-2-en-1-one
CID 53809347
[(19Z,22Z,25Z,28Z,31Z)-12-(benzenesulfonyl)-13,13-dideuteriotetratriaconta-19,22,25,28,31-pentaenoxy]-tert-butyl-dimethylsilane
CID 58250151
3-(Benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxynon-8-en-4-one
CID 89441340
3-(Benzenesulfonyl)propoxy-tert-butyl-dimethylsilane;1-[tert-butyl(dimethyl)silyl]oxy-3-methylnon-8-en-4-one
CID 161331268
(8S)-8-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonylnonan-4-one
CID 10365166

Frequently Asked Questions

What is the IUPAC name of (E)-9-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxyundec-3-ene-2,8-dione?
The IUPAC name of (E)-9-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxyundec-3-ene-2,8-dione (CID 46894314) is (E)-9-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxyundec-3-ene-2,8-dione.
What is the SMILES notation for (E)-9-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxyundec-3-ene-2,8-dione?
The canonical SMILES for (E)-9-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxyundec-3-ene-2,8-dione is CC(=O)/C=C/CCCC(=O)C(CCO[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of (E)-9-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxyundec-3-ene-2,8-dione?
The InChIKey is RAZBAPQWJHLXRG-UKTHLTGXSA-N. The full InChI is InChI=1S/C23H36O5SSi/c1-19(24)13-9-7-12-16-21(25)22(17-18-28-30(5,6)23(2,3)4)29(26,27)20-14-10-8-11-15-20/h8-11,13-15,22H,7,12,16-18H2,1-6H3/b13-9+.
What are the key properties of (E)-9-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxyundec-3-ene-2,8-dione?
(E)-9-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxyundec-3-ene-2,8-dione has a molecular weight of 452.69 g/mol, XLogP of 5.13, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-9-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxyundec-3-ene-2,8-dione is sourced from PubChem (CID 46894314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).