cis-(1S,2R)-1-(benzenesulfonyl)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]cyclobutane-1-carbaldehyde

C22H34O4SSi — CID 134956394

IUPACcis-(1S,2R)-1-(benzenesulfonyl)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]cyclobutane-1-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)OCCC/C=C/[C@H]1CC[C@]1(C=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H34O4SSi/c1-21(2,3)28(4,5)26-17-11-7-8-12-19-15-16-22(19,18-23)27(24,25)20-13-9-6-10-14-20/h6,8-10,12-14,18-19H,7,11,15-17H2,1-5H3/b12-8+/t19-,22+/m0/s1
InChIKeyQUVBBGZMEJVWMU-HOHQBBCWSA-N
MW422.66 g/mol
LogP5.17
Rot. Bonds9

About cis-(1S,2R)-1-(benzenesulfonyl)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]cyclobutane-1-carbaldehyde

cis-(1S,2R)-1-(benzenesulfonyl)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]cyclobutane-1-carbaldehyde (PubChem CID 134956394) has the molecular formula C22H34O4SSi and a molecular weight of 422.66 g/mol. Its IUPAC name is cis-(1S,2R)-1-(benzenesulfonyl)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]cyclobutane-1-carbaldehyde.

Molecular Properties

Compound Namecis-(1S,2R)-1-(benzenesulfonyl)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]cyclobutane-1-carbaldehyde
PubChem CID134956394
Molecular FormulaC22H34O4SSi
Molecular Weight422.66 g/mol
Exact Mass422.19
IUPAC Namecis-(1S,2R)-1-(benzenesulfonyl)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]cyclobutane-1-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)OCCC/C=C/[C@H]1CC[C@]1(C=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H34O4SSi/c1-21(2,3)28(4,5)26-17-11-7-8-12-19-15-16-22(19,18-23)27(24,25)20-13-9-6-10-14-20/h6,8-10,12-14,18-19H,7,11,15-17H2,1-5H3/b12-8+/t19-,22+/m0/s1
InChIKeyQUVBBGZMEJVWMU-HOHQBBCWSA-N
XLogP5.17
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.66
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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
[2-(Benzenesulfonylmethyl)-3-methylbutoxy]-tert-butyl-dimethylsilane
CID 11279756
3-(Benzenesulfonyl)-3,4-dimethylpentanal
CID 12241613
(3S)-6-(benzenesulfonyl)-3-[2-tri(propan-2-yl)silylethynyl]hexanal
CID 44517966
cis-(1S,2R)-1-(benzenesulfonyl)-2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]cyclobutane-1-carbaldehyde
CID 46187576
[(3S)-3-(benzenesulfonyl)-3-methylhex-5-enoxy]-tert-butyl-dimethylsilane
CID 49765524
(3R)-5-(benzenesulfonyl)-3-methyl-3-trimethylsilyloxypentanal
CID 56647594
(2S)-2-({[Tert-butyl(dimethyl)silyl]oxy}methyl)-3-methylbutyl phenyl sulfone
CID 99772183
3-[(1S,2S,6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-3-en-1-yl]propanal
CID 102294081

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-1-(benzenesulfonyl)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]cyclobutane-1-carbaldehyde?
The IUPAC name of cis-(1S,2R)-1-(benzenesulfonyl)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]cyclobutane-1-carbaldehyde (CID 134956394) is cis-(1S,2R)-1-(benzenesulfonyl)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]cyclobutane-1-carbaldehyde.
What is the SMILES notation for cis-(1S,2R)-1-(benzenesulfonyl)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]cyclobutane-1-carbaldehyde?
The canonical SMILES for cis-(1S,2R)-1-(benzenesulfonyl)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]cyclobutane-1-carbaldehyde is CC(C)(C)[Si](C)(C)OCCC/C=C/[C@H]1CC[C@]1(C=O)S(=O)(=O)c1ccccc1.
What is the InChIKey of cis-(1S,2R)-1-(benzenesulfonyl)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]cyclobutane-1-carbaldehyde?
The InChIKey is QUVBBGZMEJVWMU-HOHQBBCWSA-N. The full InChI is InChI=1S/C22H34O4SSi/c1-21(2,3)28(4,5)26-17-11-7-8-12-19-15-16-22(19,18-23)27(24,25)20-13-9-6-10-14-20/h6,8-10,12-14,18-19H,7,11,15-17H2,1-5H3/b12-8+/t19-,22+/m0/s1.
What are the key properties of cis-(1S,2R)-1-(benzenesulfonyl)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]cyclobutane-1-carbaldehyde?
cis-(1S,2R)-1-(benzenesulfonyl)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]cyclobutane-1-carbaldehyde has a molecular weight of 422.66 g/mol, XLogP of 5.17, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-1-(benzenesulfonyl)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]cyclobutane-1-carbaldehyde is sourced from PubChem (CID 134956394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).