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

C22H36O2SSi — CID 10249961

IUPAC(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-8-phenylsulfanyloct-6-enal
SMILESCC(C)(C=O)[C@H](CC/C=C/CSc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H36O2SSi/c1-21(2,3)26(6,7)24-20(22(4,5)18-23)16-12-9-13-17-25-19-14-10-8-11-15-19/h8-11,13-15,18,20H,12,16-17H2,1-7H3/b13-9+/t20-/m0/s1
InChIKeyNBKJRLKHJMHKIV-SQSZOCELSA-N
MW392.68 g/mol
LogP6.73
Rot. Bonds10

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

(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-8-phenylsulfanyloct-6-enal (PubChem CID 10249961) has the molecular formula C22H36O2SSi and a molecular weight of 392.68 g/mol. Its IUPAC name is (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-8-phenylsulfanyloct-6-enal.

Molecular Properties

Compound Name(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-8-phenylsulfanyloct-6-enal
PubChem CID10249961
Molecular FormulaC22H36O2SSi
Molecular Weight392.68 g/mol
Exact Mass392.22
IUPAC Name(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-8-phenylsulfanyloct-6-enal
SMILESCC(C)(C=O)[C@H](CC/C=C/CSc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H36O2SSi/c1-21(2,3)26(6,7)24-20(22(4,5)18-23)16-12-9-13-17-25-19-14-10-8-11-15-19/h8-11,13-15,18,20H,12,16-17H2,1-7H3/b13-9+/t20-/m0/s1
InChIKeyNBKJRLKHJMHKIV-SQSZOCELSA-N
XLogP6.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.68
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(E,3S)-8-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyloct-6-enal
CID 10432506
(E)-7-methyl-8-phenylsulfanyl-8-trimethylsilyloct-6-enal
CID 134880522
2-[Tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylpropanal
CID 138975731
(2S,3R)-3-[dimethyl(phenyl)silyl]-5-methyl-2-phenylsulfanylhexanal
CID 10428371
3-(1-Phenylsulfanylcyclohexyl)-3-trimethylsilyloxypropanal
CID 10735635
S-phenyl 3-[tert-butyl(dimethyl)silyl]oxybutanethioate
CID 13712782
2-Ethyl-3-methoxy-2-methyl-3-phenylsulfanylhexanal
CID 88383437
ethyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylsulfanylmethyl)butanoate
CID 139795157
(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
S-phenyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,4-dimethylpentanethioate
CID 10067638
S-phenyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,4-dimethylpentanethioate
CID 10474216

Frequently Asked Questions

What is the IUPAC name of (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-8-phenylsulfanyloct-6-enal?
The IUPAC name of (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-8-phenylsulfanyloct-6-enal (CID 10249961) is (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-8-phenylsulfanyloct-6-enal.
What is the SMILES notation for (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-8-phenylsulfanyloct-6-enal?
The canonical SMILES for (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-8-phenylsulfanyloct-6-enal is CC(C)(C=O)[C@H](CC/C=C/CSc1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-8-phenylsulfanyloct-6-enal?
The InChIKey is NBKJRLKHJMHKIV-SQSZOCELSA-N. The full InChI is InChI=1S/C22H36O2SSi/c1-21(2,3)26(6,7)24-20(22(4,5)18-23)16-12-9-13-17-25-19-14-10-8-11-15-19/h8-11,13-15,18,20H,12,16-17H2,1-7H3/b13-9+/t20-/m0/s1.
What are the key properties of (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-8-phenylsulfanyloct-6-enal?
(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-8-phenylsulfanyloct-6-enal has a molecular weight of 392.68 g/mol, XLogP of 6.73, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-8-phenylsulfanyloct-6-enal is sourced from PubChem (CID 10249961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).