ethyl (5Z,8Z,10R)-10-[(1S,2R,3R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-pentylcyclopentyl]-10-phenylsulfanyldeca-5,8-dienoate

C44H60O4SSi — CID 10628604

IUPACethyl (5Z,8Z,10R)-10-[(1S,2R,3R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-pentylcyclopentyl]-10-phenylsulfanyldeca-5,8-dienoate
SMILESCCCCC[C@@H]1[C@H]([C@@H](/C=C\C/C=C\CCCC(=O)OCC)Sc2ccccc2)[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H]1O
InChIInChI=1S/C44H60O4SSi/c1-6-8-16-31-38-39(45)34-40(48-50(44(3,4)5,36-27-19-14-20-28-36)37-29-21-15-22-30-37)43(38)41(49-35-25-17-13-18-26-35)32-23-11-9-10-12-24-33-42(46)47-7-2/h9-10,13-15,17-23,25-30,32,38-41,43,45H,6-8,11-12,16,24,31,33-34H2,1-5H3/b10-9-,32-23-/t38-,39+,40-,41+,43-/m0/s1
InChIKeyVBCNPGAVKWWOFP-BZPCUGQDSA-N
MW713.11 g/mol
LogP9.91
Rot. Bonds19

About ethyl (5Z,8Z,10R)-10-[(1S,2R,3R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-pentylcyclopentyl]-10-phenylsulfanyldeca-5,8-dienoate

ethyl (5Z,8Z,10R)-10-[(1S,2R,3R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-pentylcyclopentyl]-10-phenylsulfanyldeca-5,8-dienoate (PubChem CID 10628604) has the molecular formula C44H60O4SSi and a molecular weight of 713.11 g/mol. Its IUPAC name is ethyl (5Z,8Z,10R)-10-[(1S,2R,3R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-pentylcyclopentyl]-10-phenylsulfanyldeca-5,8-dienoate.

Molecular Properties

Compound Nameethyl (5Z,8Z,10R)-10-[(1S,2R,3R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-pentylcyclopentyl]-10-phenylsulfanyldeca-5,8-dienoate
PubChem CID10628604
Molecular FormulaC44H60O4SSi
Molecular Weight713.11 g/mol
Exact Mass712.40
IUPAC Nameethyl (5Z,8Z,10R)-10-[(1S,2R,3R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-pentylcyclopentyl]-10-phenylsulfanyldeca-5,8-dienoate
SMILESCCCCC[C@@H]1[C@H]([C@@H](/C=C\C/C=C\CCCC(=O)OCC)Sc2ccccc2)[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H]1O
InChIInChI=1S/C44H60O4SSi/c1-6-8-16-31-38-39(45)34-40(48-50(44(3,4)5,36-27-19-14-20-28-36)37-29-21-15-22-30-37)43(38)41(49-35-25-17-13-18-26-35)32-23-11-9-10-12-24-33-42(46)47-7-2/h9-10,13-15,17-23,25-30,32,38-41,43,45H,6-8,11-12,16,24,31,33-34H2,1-5H3/b10-9-,32-23-/t38-,39+,40-,41+,43-/m0/s1
InChIKeyVBCNPGAVKWWOFP-BZPCUGQDSA-N
XLogP9.91
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.11
LogP ≤ 59.91
H-Bond Donors ≤ 51
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'}

Analyze ethyl (5Z,8Z,10R)-10-[(1S,2R,3R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-pentylcyclopentyl]-10-phenylsulfanyldeca-5,8-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (5Z,8Z,10R)-10-[(1S,2R,3R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-pentylcyclopentyl]-10-phenylsulfanyldeca-5,8-dienoate?
The IUPAC name of ethyl (5Z,8Z,10R)-10-[(1S,2R,3R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-pentylcyclopentyl]-10-phenylsulfanyldeca-5,8-dienoate (CID 10628604) is ethyl (5Z,8Z,10R)-10-[(1S,2R,3R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-pentylcyclopentyl]-10-phenylsulfanyldeca-5,8-dienoate.
What is the SMILES notation for ethyl (5Z,8Z,10R)-10-[(1S,2R,3R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-pentylcyclopentyl]-10-phenylsulfanyldeca-5,8-dienoate?
The canonical SMILES for ethyl (5Z,8Z,10R)-10-[(1S,2R,3R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-pentylcyclopentyl]-10-phenylsulfanyldeca-5,8-dienoate is CCCCC[C@@H]1[C@H]([C@@H](/C=C\C/C=C\CCCC(=O)OCC)Sc2ccccc2)[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H]1O.
What is the InChIKey of ethyl (5Z,8Z,10R)-10-[(1S,2R,3R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-pentylcyclopentyl]-10-phenylsulfanyldeca-5,8-dienoate?
The InChIKey is VBCNPGAVKWWOFP-BZPCUGQDSA-N. The full InChI is InChI=1S/C44H60O4SSi/c1-6-8-16-31-38-39(45)34-40(48-50(44(3,4)5,36-27-19-14-20-28-36)37-29-21-15-22-30-37)43(38)41(49-35-25-17-13-18-26-35)32-23-11-9-10-12-24-33-42(46)47-7-2/h9-10,13-15,17-23,25-30,32,38-41,43,45H,6-8,11-12,16,24,31,33-34H2,1-5H3/b10-9-,32-23-/t38-,39+,40-,41+,43-/m0/s1.
What are the key properties of ethyl (5Z,8Z,10R)-10-[(1S,2R,3R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-pentylcyclopentyl]-10-phenylsulfanyldeca-5,8-dienoate?
ethyl (5Z,8Z,10R)-10-[(1S,2R,3R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-pentylcyclopentyl]-10-phenylsulfanyldeca-5,8-dienoate has a molecular weight of 713.11 g/mol, XLogP of 9.91, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z,8Z,10R)-10-[(1S,2R,3R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-pentylcyclopentyl]-10-phenylsulfanyldeca-5,8-dienoate is sourced from PubChem (CID 10628604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).