(3S,4S)-5-(benzenesulfinyl)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylpentanal

C28H34O3SSi — CID 10906935

IUPAC(3S,4S)-5-(benzenesulfinyl)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylpentanal
SMILESC[C@H](CS(=O)c1ccccc1)[C@H](CC=O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H34O3SSi/c1-23(22-32(30)24-14-8-5-9-15-24)27(20-21-29)31-33(28(2,3)4,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,21,23,27H,20,22H2,1-4H3/t23-,27+,32?/m1/s1
InChIKeyADBCSUMMFJAJOK-ZBMYXVKESA-N
MW478.73 g/mol
LogP4.96
Rot. Bonds10

About (3S,4S)-5-(benzenesulfinyl)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylpentanal

(3S,4S)-5-(benzenesulfinyl)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylpentanal (PubChem CID 10906935) has the molecular formula C28H34O3SSi and a molecular weight of 478.73 g/mol. Its IUPAC name is (3S,4S)-5-(benzenesulfinyl)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylpentanal.

Molecular Properties

Compound Name(3S,4S)-5-(benzenesulfinyl)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylpentanal
PubChem CID10906935
Molecular FormulaC28H34O3SSi
Molecular Weight478.73 g/mol
Exact Mass478.20
IUPAC Name(3S,4S)-5-(benzenesulfinyl)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylpentanal
SMILESC[C@H](CS(=O)c1ccccc1)[C@H](CC=O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H34O3SSi/c1-23(22-32(30)24-14-8-5-9-15-24)27(20-21-29)31-33(28(2,3)4,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,21,23,27H,20,22H2,1-4H3/t23-,27+,32?/m1/s1
InChIKeyADBCSUMMFJAJOK-ZBMYXVKESA-N
XLogP4.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.73
LogP ≤ 54.96
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'}

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Related Compounds

(E,3S)-8-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyloct-6-enal
CID 10432506
[(E)-1-(benzenesulfonyl)-4-methylpent-1-en-3-yl]oxy-tert-butyl-diphenylsilane
CID 15935893
(5S,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-one
CID 11016780
[(2S)-4-(benzenesulfonyl)-2-methylbutoxy]-tert-butyl-diphenylsilane
CID 10837955
ethyl (2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(phenylsulfanylmethyl)butanoate
CID 139795159
(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
[(E,2R,3R)-1-(benzenesulfonyl)-2,4-dimethylhex-4-en-3-yl]oxy-tert-butyl-diphenylsilane
CID 10929270
5-[Tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylsulfanylpentanal
CID 10950647
methyl (3S,4S)-5-(benzenesulfinyl)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylpentanoate
CID 11103203
[(3S)-4-(benzenesulfonyl)-3-methylbutoxy]-tert-butyl-diphenylsilane
CID 11113393

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-5-(benzenesulfinyl)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylpentanal?
The IUPAC name of (3S,4S)-5-(benzenesulfinyl)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylpentanal (CID 10906935) is (3S,4S)-5-(benzenesulfinyl)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylpentanal.
What is the SMILES notation for (3S,4S)-5-(benzenesulfinyl)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylpentanal?
The canonical SMILES for (3S,4S)-5-(benzenesulfinyl)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylpentanal is C[C@H](CS(=O)c1ccccc1)[C@H](CC=O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (3S,4S)-5-(benzenesulfinyl)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylpentanal?
The InChIKey is ADBCSUMMFJAJOK-ZBMYXVKESA-N. The full InChI is InChI=1S/C28H34O3SSi/c1-23(22-32(30)24-14-8-5-9-15-24)27(20-21-29)31-33(28(2,3)4,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,21,23,27H,20,22H2,1-4H3/t23-,27+,32?/m1/s1.
What are the key properties of (3S,4S)-5-(benzenesulfinyl)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylpentanal?
(3S,4S)-5-(benzenesulfinyl)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylpentanal has a molecular weight of 478.73 g/mol, XLogP of 4.96, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-5-(benzenesulfinyl)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylpentanal is sourced from PubChem (CID 10906935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).