(2S)-4-[(E,2S,11R)-2-[tert-butyl(diphenyl)silyl]oxy-11-[(2R,5R)-5-[(2R,5R)-5-[(2R)-dodec-4-yn-2-yl]oxolan-2-yl]oxolan-2-yl]-11-(methoxymethoxy)undec-6-en-8-ynyl]-2-methyl-2H-furan-5-one

C54H76O7Si — CID 88902759

IUPAC(2S)-4-[(E,2S,11R)-2-[tert-butyl(diphenyl)silyl]oxy-11-[(2R,5R)-5-[(2R,5R)-5-[(2R)-dodec-4-yn-2-yl]oxolan-2-yl]oxolan-2-yl]-11-(methoxymethoxy)undec-6-en-8-ynyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCC#CC[C@@H](C)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CC#C/C=C/CCC[C@@H](CC3=C[C@H](C)OC3=O)O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OCOC)O2)O1
InChIInChI=1S/C54H76O7Si/c1-8-9-10-11-12-13-16-21-28-42(2)48-35-36-51(59-48)52-38-37-50(60-52)49(57-41-56-7)34-27-18-15-14-17-22-29-45(40-44-39-43(3)58-53(44)55)61-62(54(4,5)6,46-30-23-19-24-31-46)47-32-25-20-26-33-47/h14-15,19-20,23-26,30-33,39,42-43,45,48-52H,8-13,17,22,28-29,34-38,40-41H2,1-7H3/b15-14+/t42-,43+,45+,48-,49-,50-,51-,52-/m1/s1
InChIKeyXPJLZOVIDUPEEH-NGIHERICSA-N
MW865.28 g/mol
LogP10.79
Rot. Bonds23

About (2S)-4-[(E,2S,11R)-2-[tert-butyl(diphenyl)silyl]oxy-11-[(2R,5R)-5-[(2R,5R)-5-[(2R)-dodec-4-yn-2-yl]oxolan-2-yl]oxolan-2-yl]-11-(methoxymethoxy)undec-6-en-8-ynyl]-2-methyl-2H-furan-5-one

(2S)-4-[(E,2S,11R)-2-[tert-butyl(diphenyl)silyl]oxy-11-[(2R,5R)-5-[(2R,5R)-5-[(2R)-dodec-4-yn-2-yl]oxolan-2-yl]oxolan-2-yl]-11-(methoxymethoxy)undec-6-en-8-ynyl]-2-methyl-2H-furan-5-one (PubChem CID 88902759) has the molecular formula C54H76O7Si and a molecular weight of 865.28 g/mol. Its IUPAC name is (2S)-4-[(E,2S,11R)-2-[tert-butyl(diphenyl)silyl]oxy-11-[(2R,5R)-5-[(2R,5R)-5-[(2R)-dodec-4-yn-2-yl]oxolan-2-yl]oxolan-2-yl]-11-(methoxymethoxy)undec-6-en-8-ynyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-[(E,2S,11R)-2-[tert-butyl(diphenyl)silyl]oxy-11-[(2R,5R)-5-[(2R,5R)-5-[(2R)-dodec-4-yn-2-yl]oxolan-2-yl]oxolan-2-yl]-11-(methoxymethoxy)undec-6-en-8-ynyl]-2-methyl-2H-furan-5-one
PubChem CID88902759
Molecular FormulaC54H76O7Si
Molecular Weight865.28 g/mol
Exact Mass864.54
IUPAC Name(2S)-4-[(E,2S,11R)-2-[tert-butyl(diphenyl)silyl]oxy-11-[(2R,5R)-5-[(2R,5R)-5-[(2R)-dodec-4-yn-2-yl]oxolan-2-yl]oxolan-2-yl]-11-(methoxymethoxy)undec-6-en-8-ynyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCC#CC[C@@H](C)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CC#C/C=C/CCC[C@@H](CC3=C[C@H](C)OC3=O)O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OCOC)O2)O1
InChIInChI=1S/C54H76O7Si/c1-8-9-10-11-12-13-16-21-28-42(2)48-35-36-51(59-48)52-38-37-50(60-52)49(57-41-56-7)34-27-18-15-14-17-22-29-45(40-44-39-43(3)58-53(44)55)61-62(54(4,5)6,46-30-23-19-24-31-46)47-32-25-20-26-33-47/h14-15,19-20,23-26,30-33,39,42-43,45,48-52H,8-13,17,22,28-29,34-38,40-41H2,1-7H3/b15-14+/t42-,43+,45+,48-,49-,50-,51-,52-/m1/s1
InChIKeyXPJLZOVIDUPEEH-NGIHERICSA-N
XLogP10.79
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.28
LogP ≤ 510.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(E,2S,11R)-2-[tert-butyl(diphenyl)silyl]oxy-11-[(2R,5R)-5-[(2R,5R)-5-[(2R)-dodec-4-yn-2-yl]oxolan-2-yl]oxolan-2-yl]-11-(methoxymethoxy)undec-6-en-8-ynyl]-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-[(E,2S,11R)-2-[tert-butyl(diphenyl)silyl]oxy-11-[(2R,5R)-5-[(2R,5R)-5-[(2R)-dodec-4-yn-2-yl]oxolan-2-yl]oxolan-2-yl]-11-(methoxymethoxy)undec-6-en-8-ynyl]-2-methyl-2H-furan-5-one (CID 88902759) is (2S)-4-[(E,2S,11R)-2-[tert-butyl(diphenyl)silyl]oxy-11-[(2R,5R)-5-[(2R,5R)-5-[(2R)-dodec-4-yn-2-yl]oxolan-2-yl]oxolan-2-yl]-11-(methoxymethoxy)undec-6-en-8-ynyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-[(E,2S,11R)-2-[tert-butyl(diphenyl)silyl]oxy-11-[(2R,5R)-5-[(2R,5R)-5-[(2R)-dodec-4-yn-2-yl]oxolan-2-yl]oxolan-2-yl]-11-(methoxymethoxy)undec-6-en-8-ynyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-[(E,2S,11R)-2-[tert-butyl(diphenyl)silyl]oxy-11-[(2R,5R)-5-[(2R,5R)-5-[(2R)-dodec-4-yn-2-yl]oxolan-2-yl]oxolan-2-yl]-11-(methoxymethoxy)undec-6-en-8-ynyl]-2-methyl-2H-furan-5-one is CCCCCCCC#CC[C@@H](C)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CC#C/C=C/CCC[C@@H](CC3=C[C@H](C)OC3=O)O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OCOC)O2)O1.
What is the InChIKey of (2S)-4-[(E,2S,11R)-2-[tert-butyl(diphenyl)silyl]oxy-11-[(2R,5R)-5-[(2R,5R)-5-[(2R)-dodec-4-yn-2-yl]oxolan-2-yl]oxolan-2-yl]-11-(methoxymethoxy)undec-6-en-8-ynyl]-2-methyl-2H-furan-5-one?
The InChIKey is XPJLZOVIDUPEEH-NGIHERICSA-N. The full InChI is InChI=1S/C54H76O7Si/c1-8-9-10-11-12-13-16-21-28-42(2)48-35-36-51(59-48)52-38-37-50(60-52)49(57-41-56-7)34-27-18-15-14-17-22-29-45(40-44-39-43(3)58-53(44)55)61-62(54(4,5)6,46-30-23-19-24-31-46)47-32-25-20-26-33-47/h14-15,19-20,23-26,30-33,39,42-43,45,48-52H,8-13,17,22,28-29,34-38,40-41H2,1-7H3/b15-14+/t42-,43+,45+,48-,49-,50-,51-,52-/m1/s1.
What are the key properties of (2S)-4-[(E,2S,11R)-2-[tert-butyl(diphenyl)silyl]oxy-11-[(2R,5R)-5-[(2R,5R)-5-[(2R)-dodec-4-yn-2-yl]oxolan-2-yl]oxolan-2-yl]-11-(methoxymethoxy)undec-6-en-8-ynyl]-2-methyl-2H-furan-5-one?
(2S)-4-[(E,2S,11R)-2-[tert-butyl(diphenyl)silyl]oxy-11-[(2R,5R)-5-[(2R,5R)-5-[(2R)-dodec-4-yn-2-yl]oxolan-2-yl]oxolan-2-yl]-11-(methoxymethoxy)undec-6-en-8-ynyl]-2-methyl-2H-furan-5-one has a molecular weight of 865.28 g/mol, XLogP of 10.79, 23 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(E,2S,11R)-2-[tert-butyl(diphenyl)silyl]oxy-11-[(2R,5R)-5-[(2R,5R)-5-[(2R)-dodec-4-yn-2-yl]oxolan-2-yl]oxolan-2-yl]-11-(methoxymethoxy)undec-6-en-8-ynyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 88902759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).