(E,3S)-8-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyloct-6-enal

C22H36O4SSi — CID 10432506

IUPAC(E,3S)-8-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyloct-6-enal
SMILESCC(C)(C=O)[C@H](CC/C=C/CS(=O)(=O)c1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H36O4SSi/c1-21(2,3)28(6,7)26-20(22(4,5)18-23)16-12-9-13-17-27(24,25)19-14-10-8-11-15-19/h8-11,13-15,18,20H,12,16-17H2,1-7H3/b13-9+/t20-/m0/s1
InChIKeyDJGHKJSZANAGDK-SQSZOCELSA-N
MW424.68 g/mol
LogP5.41
Rot. Bonds10

About (E,3S)-8-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyloct-6-enal

(E,3S)-8-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyloct-6-enal (PubChem CID 10432506) has the molecular formula C22H36O4SSi and a molecular weight of 424.68 g/mol. Its IUPAC name is (E,3S)-8-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyloct-6-enal.

Molecular Properties

Compound Name(E,3S)-8-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyloct-6-enal
PubChem CID10432506
Molecular FormulaC22H36O4SSi
Molecular Weight424.68 g/mol
Exact Mass424.21
IUPAC Name(E,3S)-8-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyloct-6-enal
SMILESCC(C)(C=O)[C@H](CC/C=C/CS(=O)(=O)c1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H36O4SSi/c1-21(2,3)28(6,7)26-20(22(4,5)18-23)16-12-9-13-17-27(24,25)19-14-10-8-11-15-19/h8-11,13-15,18,20H,12,16-17H2,1-7H3/b13-9+/t20-/m0/s1
InChIKeyDJGHKJSZANAGDK-SQSZOCELSA-N
XLogP5.41
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.68
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cis-(1S,2R)-1-(benzenesulfonyl)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]cyclobutane-1-carbaldehyde
CID 134956394
[(3S,4R)-6-(benzenesulfonyl)-4-methyl-5-oxoheptan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate
CID 11145683
1-[1-(Benzenesulfonylmethyl)cyclopropyl]propan-2-yloxy-triethylsilane
CID 19774067
(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-phenylsulfanylhept-5-enal
CID 10023458
(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-phenylsulfanylhept-5-enal
CID 10023459
(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-8-phenylsulfanyloct-6-enal
CID 10249961
methyl (E,2R)-4-(benzenesulfonyl)-2-methyl-2-[(1R)-1-triethylsilyloxyethyl]but-3-enoate
CID 10431848
(5R,6S,7S)-9-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-3,3,5,7-tetramethylnon-1-en-4-one
CID 10552185
(4S)-1-(benzenesulfonyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]pentan-2-one
CID 10814805
(4S,7E,9S)-11-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9-tetramethylundeca-1,7-dien-6-one
CID 10815029
(4S,7R,8S,9S)-11-(benzenesulfonyl)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9-tetramethylundec-1-en-6-one
CID 10817730
(3S,4S)-5-(benzenesulfinyl)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylpentanal
CID 10906935

Frequently Asked Questions

What is the IUPAC name of (E,3S)-8-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyloct-6-enal?
The IUPAC name of (E,3S)-8-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyloct-6-enal (CID 10432506) is (E,3S)-8-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyloct-6-enal.
What is the SMILES notation for (E,3S)-8-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyloct-6-enal?
The canonical SMILES for (E,3S)-8-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyloct-6-enal is CC(C)(C=O)[C@H](CC/C=C/CS(=O)(=O)c1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,3S)-8-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyloct-6-enal?
The InChIKey is DJGHKJSZANAGDK-SQSZOCELSA-N. The full InChI is InChI=1S/C22H36O4SSi/c1-21(2,3)28(6,7)26-20(22(4,5)18-23)16-12-9-13-17-27(24,25)19-14-10-8-11-15-19/h8-11,13-15,18,20H,12,16-17H2,1-7H3/b13-9+/t20-/m0/s1.
What are the key properties of (E,3S)-8-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyloct-6-enal?
(E,3S)-8-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyloct-6-enal has a molecular weight of 424.68 g/mol, XLogP of 5.41, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-8-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyloct-6-enal is sourced from PubChem (CID 10432506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).