(2S)-4-[(E,2R,11R)-2-[tert-butyl(diphenyl)silyl]oxy-11-(methoxymethoxy)-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolan-2-yl]undec-5-enyl]-2-methyl-2H-furan-5-one

C57H90O9Si — CID 10677335

IUPAC(2S)-4-[(E,2R,11R)-2-[tert-butyl(diphenyl)silyl]oxy-11-(methoxymethoxy)-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolan-2-yl]undec-5-enyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCC[C@H](OCOC)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCC/C=C/CC[C@H](CC3=C[C@H](C)OC3=O)O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OCOC)O2)O1
InChIInChI=1S/C57H90O9Si/c1-8-9-10-11-12-13-14-15-19-28-35-50(61-43-59-6)52-37-39-54(64-52)55-40-38-53(65-55)51(62-44-60-7)36-29-20-17-16-18-23-30-47(42-46-41-45(2)63-56(46)58)66-67(57(3,4)5,48-31-24-21-25-32-48)49-33-26-22-27-34-49/h16,18,21-22,24-27,31-34,41,45,47,50-55H,8-15,17,19-20,23,28-30,35-40,42-44H2,1-7H3/b18-16+/t45-,47+,50-,51+,52+,53+,54+,55+/m0/s1
InChIKeyVHCQCIPMQJQGNM-DLZLVYQUSA-N
MW947.42 g/mol
LogP12.47
Rot. Bonds34

About (2S)-4-[(E,2R,11R)-2-[tert-butyl(diphenyl)silyl]oxy-11-(methoxymethoxy)-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolan-2-yl]undec-5-enyl]-2-methyl-2H-furan-5-one

(2S)-4-[(E,2R,11R)-2-[tert-butyl(diphenyl)silyl]oxy-11-(methoxymethoxy)-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolan-2-yl]undec-5-enyl]-2-methyl-2H-furan-5-one (PubChem CID 10677335) has the molecular formula C57H90O9Si and a molecular weight of 947.42 g/mol. Its IUPAC name is (2S)-4-[(E,2R,11R)-2-[tert-butyl(diphenyl)silyl]oxy-11-(methoxymethoxy)-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolan-2-yl]undec-5-enyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-[(E,2R,11R)-2-[tert-butyl(diphenyl)silyl]oxy-11-(methoxymethoxy)-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolan-2-yl]undec-5-enyl]-2-methyl-2H-furan-5-one
PubChem CID10677335
Molecular FormulaC57H90O9Si
Molecular Weight947.42 g/mol
Exact Mass946.64
IUPAC Name(2S)-4-[(E,2R,11R)-2-[tert-butyl(diphenyl)silyl]oxy-11-(methoxymethoxy)-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolan-2-yl]undec-5-enyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCC[C@H](OCOC)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCC/C=C/CC[C@H](CC3=C[C@H](C)OC3=O)O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OCOC)O2)O1
InChIInChI=1S/C57H90O9Si/c1-8-9-10-11-12-13-14-15-19-28-35-50(61-43-59-6)52-37-39-54(64-52)55-40-38-53(65-55)51(62-44-60-7)36-29-20-17-16-18-23-30-47(42-46-41-45(2)63-56(46)58)66-67(57(3,4)5,48-31-24-21-25-32-48)49-33-26-22-27-34-49/h16,18,21-22,24-27,31-34,41,45,47,50-55H,8-15,17,19-20,23,28-30,35-40,42-44H2,1-7H3/b18-16+/t45-,47+,50-,51+,52+,53+,54+,55+/m0/s1
InChIKeyVHCQCIPMQJQGNM-DLZLVYQUSA-N
XLogP12.47
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds34
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.42
LogP ≤ 512.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-4-[(E,2R,11R)-2-[tert-butyl(diphenyl)silyl]oxy-11-(methoxymethoxy)-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolan-2-yl]undec-5-enyl]-2-methyl-2H-furan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(E,2R,11R)-2-[tert-butyl(diphenyl)silyl]oxy-11-(methoxymethoxy)-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolan-2-yl]undec-5-enyl]-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-[(E,2R,11R)-2-[tert-butyl(diphenyl)silyl]oxy-11-(methoxymethoxy)-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolan-2-yl]undec-5-enyl]-2-methyl-2H-furan-5-one (CID 10677335) is (2S)-4-[(E,2R,11R)-2-[tert-butyl(diphenyl)silyl]oxy-11-(methoxymethoxy)-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolan-2-yl]undec-5-enyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-[(E,2R,11R)-2-[tert-butyl(diphenyl)silyl]oxy-11-(methoxymethoxy)-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolan-2-yl]undec-5-enyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-[(E,2R,11R)-2-[tert-butyl(diphenyl)silyl]oxy-11-(methoxymethoxy)-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolan-2-yl]undec-5-enyl]-2-methyl-2H-furan-5-one is CCCCCCCCCCCC[C@H](OCOC)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCC/C=C/CC[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,2R,11R)-2-[tert-butyl(diphenyl)silyl]oxy-11-(methoxymethoxy)-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolan-2-yl]undec-5-enyl]-2-methyl-2H-furan-5-one?
The InChIKey is VHCQCIPMQJQGNM-DLZLVYQUSA-N. The full InChI is InChI=1S/C57H90O9Si/c1-8-9-10-11-12-13-14-15-19-28-35-50(61-43-59-6)52-37-39-54(64-52)55-40-38-53(65-55)51(62-44-60-7)36-29-20-17-16-18-23-30-47(42-46-41-45(2)63-56(46)58)66-67(57(3,4)5,48-31-24-21-25-32-48)49-33-26-22-27-34-49/h16,18,21-22,24-27,31-34,41,45,47,50-55H,8-15,17,19-20,23,28-30,35-40,42-44H2,1-7H3/b18-16+/t45-,47+,50-,51+,52+,53+,54+,55+/m0/s1.
What are the key properties of (2S)-4-[(E,2R,11R)-2-[tert-butyl(diphenyl)silyl]oxy-11-(methoxymethoxy)-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolan-2-yl]undec-5-enyl]-2-methyl-2H-furan-5-one?
(2S)-4-[(E,2R,11R)-2-[tert-butyl(diphenyl)silyl]oxy-11-(methoxymethoxy)-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolan-2-yl]undec-5-enyl]-2-methyl-2H-furan-5-one has a molecular weight of 947.42 g/mol, XLogP of 12.47, 34 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(E,2R,11R)-2-[tert-butyl(diphenyl)silyl]oxy-11-(methoxymethoxy)-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolan-2-yl]undec-5-enyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 10677335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).