2-(benzenesulfonyl)ethyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate

C34H50O6SSi — CID 140749960

IUPAC2-(benzenesulfonyl)ethyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
SMILESCC/C=C\C[C@@H](C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)OCCS(=O)(=O)c1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H50O6SSi/c1-7-8-12-18-29(40-42(5,6)34(2,3)4)23-24-31-28(22-25-32(31)35)17-13-9-10-16-21-33(36)39-26-27-41(37,38)30-19-14-11-15-20-30/h8-9,11-15,19-20,22,24-25,28-29H,7,10,16-18,21,23,26-27H2,1-6H3/b12-8-,13-9-,31-24+/t28-,29-/m0/s1
InChIKeyLMRFFAXYDYRJGZ-XPDZFLQWSA-N
MW614.92 g/mol
LogP7.94
Rot. Bonds17

About 2-(benzenesulfonyl)ethyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate

2-(benzenesulfonyl)ethyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate (PubChem CID 140749960) has the molecular formula C34H50O6SSi and a molecular weight of 614.92 g/mol. Its IUPAC name is 2-(benzenesulfonyl)ethyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate.

Molecular Properties

Compound Name2-(benzenesulfonyl)ethyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
PubChem CID140749960
Molecular FormulaC34H50O6SSi
Molecular Weight614.92 g/mol
Exact Mass614.31
IUPAC Name2-(benzenesulfonyl)ethyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
SMILESCC/C=C\C[C@@H](C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)OCCS(=O)(=O)c1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H50O6SSi/c1-7-8-12-18-29(40-42(5,6)34(2,3)4)23-24-31-28(22-25-32(31)35)17-13-9-10-16-21-33(36)39-26-27-41(37,38)30-19-14-11-15-20-30/h8-9,11-15,19-20,22,24-25,28-29H,7,10,16-18,21,23,26-27H2,1-6H3/b12-8-,13-9-,31-24+/t28-,29-/m0/s1
InChIKeyLMRFFAXYDYRJGZ-XPDZFLQWSA-N
XLogP7.94
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.92
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)ethyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
The IUPAC name of 2-(benzenesulfonyl)ethyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate (CID 140749960) is 2-(benzenesulfonyl)ethyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate.
What is the SMILES notation for 2-(benzenesulfonyl)ethyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
The canonical SMILES for 2-(benzenesulfonyl)ethyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate is CC/C=C\C[C@@H](C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)OCCS(=O)(=O)c1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-(benzenesulfonyl)ethyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
The InChIKey is LMRFFAXYDYRJGZ-XPDZFLQWSA-N. The full InChI is InChI=1S/C34H50O6SSi/c1-7-8-12-18-29(40-42(5,6)34(2,3)4)23-24-31-28(22-25-32(31)35)17-13-9-10-16-21-33(36)39-26-27-41(37,38)30-19-14-11-15-20-30/h8-9,11-15,19-20,22,24-25,28-29H,7,10,16-18,21,23,26-27H2,1-6H3/b12-8-,13-9-,31-24+/t28-,29-/m0/s1.
What are the key properties of 2-(benzenesulfonyl)ethyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
2-(benzenesulfonyl)ethyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate has a molecular weight of 614.92 g/mol, XLogP of 7.94, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)ethyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate is sourced from PubChem (CID 140749960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).