[(4S)-5-(benzenesulfonyl)-4-but-3-enoxy-7-oxabicyclo[2.2.1]hept-2-en-1-yl]methoxy-tert-butyl-dimethylsilane

C23H34O5SSi — CID 134840173

IUPAC[(4S)-5-(benzenesulfonyl)-4-but-3-enoxy-7-oxabicyclo[2.2.1]hept-2-en-1-yl]methoxy-tert-butyl-dimethylsilane
SMILESC=CCCO[C@]12C=CC(CO[Si](C)(C)C(C)(C)C)(CC1S(=O)(=O)c1ccccc1)O2
InChIInChI=1S/C23H34O5SSi/c1-7-8-16-26-23-15-14-22(28-23,18-27-30(5,6)21(2,3)4)17-20(23)29(24,25)19-12-10-9-11-13-19/h7,9-15,20H,1,8,16-18H2,2-6H3/t20?,22?,23-/m0/s1
InChIKeyMVDHEJCITWIGIE-SDVLMSEASA-N
MW450.67 g/mol
LogP4.87
Rot. Bonds9

About [(4S)-5-(benzenesulfonyl)-4-but-3-enoxy-7-oxabicyclo[2.2.1]hept-2-en-1-yl]methoxy-tert-butyl-dimethylsilane

[(4S)-5-(benzenesulfonyl)-4-but-3-enoxy-7-oxabicyclo[2.2.1]hept-2-en-1-yl]methoxy-tert-butyl-dimethylsilane (PubChem CID 134840173) has the molecular formula C23H34O5SSi and a molecular weight of 450.67 g/mol. Its IUPAC name is [(4S)-5-(benzenesulfonyl)-4-but-3-enoxy-7-oxabicyclo[2.2.1]hept-2-en-1-yl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(4S)-5-(benzenesulfonyl)-4-but-3-enoxy-7-oxabicyclo[2.2.1]hept-2-en-1-yl]methoxy-tert-butyl-dimethylsilane
PubChem CID134840173
Molecular FormulaC23H34O5SSi
Molecular Weight450.67 g/mol
Exact Mass450.19
IUPAC Name[(4S)-5-(benzenesulfonyl)-4-but-3-enoxy-7-oxabicyclo[2.2.1]hept-2-en-1-yl]methoxy-tert-butyl-dimethylsilane
SMILESC=CCCO[C@]12C=CC(CO[Si](C)(C)C(C)(C)C)(CC1S(=O)(=O)c1ccccc1)O2
InChIInChI=1S/C23H34O5SSi/c1-7-8-16-26-23-15-14-22(28-23,18-27-30(5,6)21(2,3)4)17-20(23)29(24,25)19-12-10-9-11-13-19/h7,9-15,20H,1,8,16-18H2,2-6H3/t20?,22?,23-/m0/s1
InChIKeyMVDHEJCITWIGIE-SDVLMSEASA-N
XLogP4.87
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.67
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

[(2E)-2-[(2S,3S,5S,6R)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-2-methoxy-3,5-bis(triethylsilyloxy)-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]ethoxy]-triethylsilane
CID 11491406
[(4S)-5-(benzenesulfonyl)-4-cyclopent-3-en-1-yloxy-7-oxabicyclo[2.2.1]hept-2-en-1-yl]methoxy-tert-butyl-dimethylsilane
CID 134840174
[(2S,4S)-4-(benzenesulfonyl)-2-ethenyl-1,10-dioxaspiro[4.5]dec-6-en-2-yl]methoxy-tert-butyl-dimethylsilane
CID 134840177
(4R)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylpentan-2-ol
CID 134940080
2-[(7S,8S,9S)-9-[2-(benzenesulfonyl)ethyl]-8-ethenyl-1,6,10-trioxaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-dimethylsilane
CID 134970403
[4-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]oxy-tert-butyl-dimethylsilane
CID 140807591
[4-[(4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]oxy-tert-butyl-dimethylsilane
CID 173789958
[(2S)-4-[(2S,4R)-6-[[(2S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]oxy-tert-butyl-dimethylsilane
CID 173853717
[4-[(2S,4R)-6-[[(2S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]oxy-tert-butyl-dimethylsilane
CID 173853719
tert-butyl-[[(2S,6R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[2-(4-methylphenyl)sulfonylethyl]-3,6-dihydro-2H-pyran-4-yl]oxy]-dimethylsilane
CID 10672904
tert-butyl-[[(2S,6S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[2-(4-methylphenyl)sulfonylethyl]-3,6-dihydro-2H-pyran-4-yl]oxy]-dimethylsilane
CID 10696611
tert-butyl-[[(2R,6R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[3-(4-methylphenyl)sulfonylpropyl]-3,6-dihydro-2H-pyran-4-yl]oxy]-dimethylsilane
CID 11038522

Frequently Asked Questions

What is the IUPAC name of [(4S)-5-(benzenesulfonyl)-4-but-3-enoxy-7-oxabicyclo[2.2.1]hept-2-en-1-yl]methoxy-tert-butyl-dimethylsilane?
The IUPAC name of [(4S)-5-(benzenesulfonyl)-4-but-3-enoxy-7-oxabicyclo[2.2.1]hept-2-en-1-yl]methoxy-tert-butyl-dimethylsilane (CID 134840173) is [(4S)-5-(benzenesulfonyl)-4-but-3-enoxy-7-oxabicyclo[2.2.1]hept-2-en-1-yl]methoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(4S)-5-(benzenesulfonyl)-4-but-3-enoxy-7-oxabicyclo[2.2.1]hept-2-en-1-yl]methoxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(4S)-5-(benzenesulfonyl)-4-but-3-enoxy-7-oxabicyclo[2.2.1]hept-2-en-1-yl]methoxy-tert-butyl-dimethylsilane is C=CCCO[C@]12C=CC(CO[Si](C)(C)C(C)(C)C)(CC1S(=O)(=O)c1ccccc1)O2.
What is the InChIKey of [(4S)-5-(benzenesulfonyl)-4-but-3-enoxy-7-oxabicyclo[2.2.1]hept-2-en-1-yl]methoxy-tert-butyl-dimethylsilane?
The InChIKey is MVDHEJCITWIGIE-SDVLMSEASA-N. The full InChI is InChI=1S/C23H34O5SSi/c1-7-8-16-26-23-15-14-22(28-23,18-27-30(5,6)21(2,3)4)17-20(23)29(24,25)19-12-10-9-11-13-19/h7,9-15,20H,1,8,16-18H2,2-6H3/t20?,22?,23-/m0/s1.
What are the key properties of [(4S)-5-(benzenesulfonyl)-4-but-3-enoxy-7-oxabicyclo[2.2.1]hept-2-en-1-yl]methoxy-tert-butyl-dimethylsilane?
[(4S)-5-(benzenesulfonyl)-4-but-3-enoxy-7-oxabicyclo[2.2.1]hept-2-en-1-yl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 450.67 g/mol, XLogP of 4.87, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-5-(benzenesulfonyl)-4-but-3-enoxy-7-oxabicyclo[2.2.1]hept-2-en-1-yl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 134840173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).