3-[(1S,2S,6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-3-en-1-yl]propanal

C21H32O4SSi — CID 102294081

IUPAC3-[(1S,2S,6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-3-en-1-yl]propanal
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC=C[C@H](S(=O)(=O)c2ccccc2)[C@H]1CCC=O
InChIInChI=1S/C21H32O4SSi/c1-21(2,3)27(4,5)25-19-14-9-15-20(18(19)13-10-16-22)26(23,24)17-11-7-6-8-12-17/h6-9,11-12,15-16,18-20H,10,13-14H2,1-5H3/t18-,19-,20-/m0/s1
InChIKeyYCGMIQFHPNUDGZ-UFYCRDLUSA-N
MW408.64 g/mol
LogP4.77
Rot. Bonds7

About 3-[(1S,2S,6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-3-en-1-yl]propanal

3-[(1S,2S,6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-3-en-1-yl]propanal (PubChem CID 102294081) has the molecular formula C21H32O4SSi and a molecular weight of 408.64 g/mol. Its IUPAC name is 3-[(1S,2S,6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-3-en-1-yl]propanal.

Molecular Properties

Compound Name3-[(1S,2S,6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-3-en-1-yl]propanal
PubChem CID102294081
Molecular FormulaC21H32O4SSi
Molecular Weight408.64 g/mol
Exact Mass408.18
IUPAC Name3-[(1S,2S,6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-3-en-1-yl]propanal
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC=C[C@H](S(=O)(=O)c2ccccc2)[C@H]1CCC=O
InChIInChI=1S/C21H32O4SSi/c1-21(2,3)27(4,5)25-19-14-9-15-20(18(19)13-10-16-22)26(23,24)17-11-7-6-8-12-17/h6-9,11-12,15-16,18-20H,10,13-14H2,1-5H3/t18-,19-,20-/m0/s1
InChIKeyYCGMIQFHPNUDGZ-UFYCRDLUSA-N
XLogP4.77
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.64
LogP ≤ 54.77
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

(E,3S)-8-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyloct-6-enal
CID 10432506
(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
trans-(4S,5R)-2-(benzenesulfinyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-triethylsilyloxyethyl)cyclohexan-1-one
CID 11598697
cis-(1S,2R)-1-(benzenesulfonyl)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]cyclobutane-1-carbaldehyde
CID 134956394
2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyloxolan-2-yl]acetaldehyde
CID 89182203
[(1S,2R,3S)-5-(benzenesulfonyl)-1-[(2S)-but-3-en-2-yl]-2-methyl-3-triethylsilyloxypentoxy]-triethylsilane
CID 140807474
3-(Benzenesulfonyl)propoxy-tert-butyl-dimethylsilane;1-[tert-butyl(dimethyl)silyl]oxy-3-methylnon-8-en-4-one
CID 161331268
2-[(1S,2S,3S,4R)-2-(benzenesulfonylmethyl)-4-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-3-methylcyclopentyl]acetaldehyde
CID 161709193
[(1S)-5-(benzenesulfonyl)-1-[(2S)-but-3-en-2-yl]-2-methyl-3-triethylsilyloxypentoxy]-triethylsilane
CID 173624545
[5-(Benzenesulfonyl)-1-but-3-en-2-yl-2-methyl-3-triethylsilyloxypentoxy]-triethylsilane
CID 173767600
(8S)-8-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonylnonan-4-one
CID 10365166
(5R,6S,7S)-9-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-3,3,5,7-tetramethylnon-1-en-4-one
CID 10552185

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S,6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-3-en-1-yl]propanal?
The IUPAC name of 3-[(1S,2S,6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-3-en-1-yl]propanal (CID 102294081) is 3-[(1S,2S,6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-3-en-1-yl]propanal.
What is the SMILES notation for 3-[(1S,2S,6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-3-en-1-yl]propanal?
The canonical SMILES for 3-[(1S,2S,6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-3-en-1-yl]propanal is CC(C)(C)[Si](C)(C)O[C@H]1CC=C[C@H](S(=O)(=O)c2ccccc2)[C@H]1CCC=O.
What is the InChIKey of 3-[(1S,2S,6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-3-en-1-yl]propanal?
The InChIKey is YCGMIQFHPNUDGZ-UFYCRDLUSA-N. The full InChI is InChI=1S/C21H32O4SSi/c1-21(2,3)27(4,5)25-19-14-9-15-20(18(19)13-10-16-22)26(23,24)17-11-7-6-8-12-17/h6-9,11-12,15-16,18-20H,10,13-14H2,1-5H3/t18-,19-,20-/m0/s1.
What are the key properties of 3-[(1S,2S,6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-3-en-1-yl]propanal?
3-[(1S,2S,6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-3-en-1-yl]propanal has a molecular weight of 408.64 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S,6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-3-en-1-yl]propanal is sourced from PubChem (CID 102294081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).