(5S)-3-[(6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S)-5-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctadecyl]oxolan-2-yl]oxolan-2-yl]hexyl]-5-methyl-3-phenylsulfanyloxolan-2-one

C61H114O7SSi3 — CID 11499051

IUPAC(5S)-3-[(6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S)-5-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctadecyl]oxolan-2-yl]oxolan-2-yl]hexyl]-5-methyl-3-phenylsulfanyloxolan-2-one
SMILESCCCCCCCCCCCCCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]([C@@H]2CC[C@@H]([C@H](CCCCCC3(Sc4ccccc4)C[C@H](C)OC3=O)O[Si](C)(C)C(C)(C)C)O2)O1
InChIInChI=1S/C61H114O7SSi3/c1-18-19-20-21-22-23-24-25-26-27-28-29-30-31-36-42-52(67-71(14,15)59(6,7)8)54-46-55(68-72(16,17)60(9,10)11)56(65-54)53-44-43-50(64-53)51(66-70(12,13)58(3,4)5)41-37-33-38-45-61(47-48(2)63-57(61)62)69-49-39-34-32-35-40-49/h32,34-35,39-40,48,50-56H,18-31,33,36-38,41-47H2,1-17H3/t48-,50-,51-,52-,53-,54-,55+,56+,61?/m0/s1
InChIKeyHPHHGWMIZFJJFF-FPVAUPERSA-N
MW1075.90 g/mol
LogP18.94
Rot. Bonds33

About (5S)-3-[(6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S)-5-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctadecyl]oxolan-2-yl]oxolan-2-yl]hexyl]-5-methyl-3-phenylsulfanyloxolan-2-one

(5S)-3-[(6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S)-5-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctadecyl]oxolan-2-yl]oxolan-2-yl]hexyl]-5-methyl-3-phenylsulfanyloxolan-2-one (PubChem CID 11499051) has the molecular formula C61H114O7SSi3 and a molecular weight of 1075.90 g/mol. Its IUPAC name is (5S)-3-[(6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S)-5-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctadecyl]oxolan-2-yl]oxolan-2-yl]hexyl]-5-methyl-3-phenylsulfanyloxolan-2-one.

Molecular Properties

Compound Name(5S)-3-[(6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S)-5-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctadecyl]oxolan-2-yl]oxolan-2-yl]hexyl]-5-methyl-3-phenylsulfanyloxolan-2-one
PubChem CID11499051
Molecular FormulaC61H114O7SSi3
Molecular Weight1075.90 g/mol
Exact Mass1074.76
IUPAC Name(5S)-3-[(6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S)-5-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctadecyl]oxolan-2-yl]oxolan-2-yl]hexyl]-5-methyl-3-phenylsulfanyloxolan-2-one
SMILESCCCCCCCCCCCCCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]([C@@H]2CC[C@@H]([C@H](CCCCCC3(Sc4ccccc4)C[C@H](C)OC3=O)O[Si](C)(C)C(C)(C)C)O2)O1
InChIInChI=1S/C61H114O7SSi3/c1-18-19-20-21-22-23-24-25-26-27-28-29-30-31-36-42-52(67-71(14,15)59(6,7)8)54-46-55(68-72(16,17)60(9,10)11)56(65-54)53-44-43-50(64-53)51(66-70(12,13)58(3,4)5)41-37-33-38-45-61(47-48(2)63-57(61)62)69-49-39-34-32-35-40-49/h32,34-35,39-40,48,50-56H,18-31,33,36-38,41-47H2,1-17H3/t48-,50-,51-,52-,53-,54-,55+,56+,61?/m0/s1
InChIKeyHPHHGWMIZFJJFF-FPVAUPERSA-N
XLogP18.94
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds33
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001075.90
LogP ≤ 518.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (5S)-3-[(6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S)-5-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctadecyl]oxolan-2-yl]oxolan-2-yl]hexyl]-5-methyl-3-phenylsulfanyloxolan-2-one with MolForge

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Related Compounds

[(1R)-1-[(2S,5S)-5-[(2S,5S)-5-[(E,1S)-1-hydroxy-13-[(3R,5S)-5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl]tridec-5-en-3-ynyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate
CID 5459222
1-[5-[5-[(E)-1-hydroxy-13-(5-methyl-2-oxo-3-phenylsulfanyl-tetrahydrofuran-3-yl)tridec-5-en-3-ynyl]tetrahydrofuran-2-yl]tetrahydrofuran-2-yl]undecyl acetate
CID 6381170
(3S,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanyl-1-oxaspiro[4.4]nonan-2-one
CID 10809690
(3R,5R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-9-iodonon-8-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 11966383
(5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 134848255
(3S,5S)-3-[[(2R,5R)-5-[(E,8R)-8-[tert-butyl(dimethyl)silyl]oxy-8-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-2-oxooct-3-enyl]oxolan-2-yl]methyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 138977971
2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-(phenylsulfanylmethyl)oxolan-2-yl]ethyl 2,2-dimethylpropanoate
CID 178184716
(5S)-3-[(13R)-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-13-hydroxytridecyl]-3-phenylsulfanyl-5-(trifluoromethyl)oxolan-2-one
CID 71560532
[(1R)-1-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-hydroxy-13-[(3R,5S)-5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl]tridec-5-en-3-ynyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate
CID 374287
1-[5-[5-[1-Hydroxy-13-(5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl)tridec-5-en-3-ynyl]oxolan-2-yl]oxolan-2-yl]undecyl acetate
CID 495375
(5S)-3-[(13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 10054992
(5S)-3-[(15R)-15-hydroxy-15-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]pentadecyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 10327171

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S)-5-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctadecyl]oxolan-2-yl]oxolan-2-yl]hexyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
The IUPAC name of (5S)-3-[(6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S)-5-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctadecyl]oxolan-2-yl]oxolan-2-yl]hexyl]-5-methyl-3-phenylsulfanyloxolan-2-one (CID 11499051) is (5S)-3-[(6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S)-5-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctadecyl]oxolan-2-yl]oxolan-2-yl]hexyl]-5-methyl-3-phenylsulfanyloxolan-2-one.
What is the SMILES notation for (5S)-3-[(6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S)-5-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctadecyl]oxolan-2-yl]oxolan-2-yl]hexyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
The canonical SMILES for (5S)-3-[(6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S)-5-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctadecyl]oxolan-2-yl]oxolan-2-yl]hexyl]-5-methyl-3-phenylsulfanyloxolan-2-one is CCCCCCCCCCCCCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]([C@@H]2CC[C@@H]([C@H](CCCCCC3(Sc4ccccc4)C[C@H](C)OC3=O)O[Si](C)(C)C(C)(C)C)O2)O1.
What is the InChIKey of (5S)-3-[(6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S)-5-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctadecyl]oxolan-2-yl]oxolan-2-yl]hexyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
The InChIKey is HPHHGWMIZFJJFF-FPVAUPERSA-N. The full InChI is InChI=1S/C61H114O7SSi3/c1-18-19-20-21-22-23-24-25-26-27-28-29-30-31-36-42-52(67-71(14,15)59(6,7)8)54-46-55(68-72(16,17)60(9,10)11)56(65-54)53-44-43-50(64-53)51(66-70(12,13)58(3,4)5)41-37-33-38-45-61(47-48(2)63-57(61)62)69-49-39-34-32-35-40-49/h32,34-35,39-40,48,50-56H,18-31,33,36-38,41-47H2,1-17H3/t48-,50-,51-,52-,53-,54-,55+,56+,61?/m0/s1.
What are the key properties of (5S)-3-[(6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S)-5-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctadecyl]oxolan-2-yl]oxolan-2-yl]hexyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
(5S)-3-[(6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S)-5-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctadecyl]oxolan-2-yl]oxolan-2-yl]hexyl]-5-methyl-3-phenylsulfanyloxolan-2-one has a molecular weight of 1075.90 g/mol, XLogP of 18.94, 33 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S)-5-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctadecyl]oxolan-2-yl]oxolan-2-yl]hexyl]-5-methyl-3-phenylsulfanyloxolan-2-one is sourced from PubChem (CID 11499051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).