(5S)-3-[(E,13R)-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-13-hydroxytridec-4-en-6,11-diynyl]-3-phenylsulfanyl-5-(trifluoromethyl)oxolan-2-one

C47H71F3O5SSi — CID 71560531

IUPAC(5S)-3-[(E,13R)-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-13-hydroxytridec-4-en-6,11-diynyl]-3-phenylsulfanyl-5-(trifluoromethyl)oxolan-2-one
SMILESCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]([C@H](O)C#CCCCC#C/C=C/CCCC2(Sc3ccccc3)C[C@@H](C(F)(F)F)OC2=O)O1
InChIInChI=1S/C47H71F3O5SSi/c1-7-8-9-10-11-12-16-19-22-28-33-42(55-57(5,6)45(2,3)4)41-35-34-40(53-41)39(51)32-27-21-18-15-13-14-17-20-23-29-36-46(56-38-30-25-24-26-31-38)37-43(47(48,49)50)54-44(46)52/h17,20,24-26,30-31,39-43,51H,7-12,15-16,18-19,21-23,28-29,33-37H2,1-6H3/b20-17+/t39-,40-,41-,42-,43+,46?/m1/s1
InChIKeyULPMBCXRWCSWOB-YATXNYECSA-N
MW833.23 g/mol
LogP12.91
Rot. Bonds23

About (5S)-3-[(E,13R)-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-13-hydroxytridec-4-en-6,11-diynyl]-3-phenylsulfanyl-5-(trifluoromethyl)oxolan-2-one

(5S)-3-[(E,13R)-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-13-hydroxytridec-4-en-6,11-diynyl]-3-phenylsulfanyl-5-(trifluoromethyl)oxolan-2-one (PubChem CID 71560531) has the molecular formula C47H71F3O5SSi and a molecular weight of 833.23 g/mol. Its IUPAC name is (5S)-3-[(E,13R)-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-13-hydroxytridec-4-en-6,11-diynyl]-3-phenylsulfanyl-5-(trifluoromethyl)oxolan-2-one.

Molecular Properties

Compound Name(5S)-3-[(E,13R)-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-13-hydroxytridec-4-en-6,11-diynyl]-3-phenylsulfanyl-5-(trifluoromethyl)oxolan-2-one
PubChem CID71560531
Molecular FormulaC47H71F3O5SSi
Molecular Weight833.23 g/mol
Exact Mass832.47
IUPAC Name(5S)-3-[(E,13R)-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-13-hydroxytridec-4-en-6,11-diynyl]-3-phenylsulfanyl-5-(trifluoromethyl)oxolan-2-one
SMILESCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]([C@H](O)C#CCCCC#C/C=C/CCCC2(Sc3ccccc3)C[C@@H](C(F)(F)F)OC2=O)O1
InChIInChI=1S/C47H71F3O5SSi/c1-7-8-9-10-11-12-16-19-22-28-33-42(55-57(5,6)45(2,3)4)41-35-34-40(53-41)39(51)32-27-21-18-15-13-14-17-20-23-29-36-46(56-38-30-25-24-26-31-38)37-43(47(48,49)50)54-44(46)52/h17,20,24-26,30-31,39-43,51H,7-12,15-16,18-19,21-23,28-29,33-37H2,1-6H3/b20-17+/t39-,40-,41-,42-,43+,46?/m1/s1
InChIKeyULPMBCXRWCSWOB-YATXNYECSA-N
XLogP12.91
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.23
LogP ≤ 512.91
H-Bond Donors ≤ 51
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(E,13R)-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-13-hydroxytridec-4-en-6,11-diynyl]-3-phenylsulfanyl-5-(trifluoromethyl)oxolan-2-one?
The IUPAC name of (5S)-3-[(E,13R)-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-13-hydroxytridec-4-en-6,11-diynyl]-3-phenylsulfanyl-5-(trifluoromethyl)oxolan-2-one (CID 71560531) is (5S)-3-[(E,13R)-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-13-hydroxytridec-4-en-6,11-diynyl]-3-phenylsulfanyl-5-(trifluoromethyl)oxolan-2-one.
What is the SMILES notation for (5S)-3-[(E,13R)-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-13-hydroxytridec-4-en-6,11-diynyl]-3-phenylsulfanyl-5-(trifluoromethyl)oxolan-2-one?
The canonical SMILES for (5S)-3-[(E,13R)-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-13-hydroxytridec-4-en-6,11-diynyl]-3-phenylsulfanyl-5-(trifluoromethyl)oxolan-2-one is CCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]([C@H](O)C#CCCCC#C/C=C/CCCC2(Sc3ccccc3)C[C@@H](C(F)(F)F)OC2=O)O1.
What is the InChIKey of (5S)-3-[(E,13R)-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-13-hydroxytridec-4-en-6,11-diynyl]-3-phenylsulfanyl-5-(trifluoromethyl)oxolan-2-one?
The InChIKey is ULPMBCXRWCSWOB-YATXNYECSA-N. The full InChI is InChI=1S/C47H71F3O5SSi/c1-7-8-9-10-11-12-16-19-22-28-33-42(55-57(5,6)45(2,3)4)41-35-34-40(53-41)39(51)32-27-21-18-15-13-14-17-20-23-29-36-46(56-38-30-25-24-26-31-38)37-43(47(48,49)50)54-44(46)52/h17,20,24-26,30-31,39-43,51H,7-12,15-16,18-19,21-23,28-29,33-37H2,1-6H3/b20-17+/t39-,40-,41-,42-,43+,46?/m1/s1.
What are the key properties of (5S)-3-[(E,13R)-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-13-hydroxytridec-4-en-6,11-diynyl]-3-phenylsulfanyl-5-(trifluoromethyl)oxolan-2-one?
(5S)-3-[(E,13R)-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-13-hydroxytridec-4-en-6,11-diynyl]-3-phenylsulfanyl-5-(trifluoromethyl)oxolan-2-one has a molecular weight of 833.23 g/mol, XLogP of 12.91, 23 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(E,13R)-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-13-hydroxytridec-4-en-6,11-diynyl]-3-phenylsulfanyl-5-(trifluoromethyl)oxolan-2-one is sourced from PubChem (CID 71560531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).