(5S)-3-[(13S)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one

C53H98O5SSi2 — CID 11434503

IUPAC(5S)-3-[(13S)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one
SMILESCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]([C@H](CCCCCCCCCCCCC2(Sc3ccccc3)C[C@H](C)OC2=O)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C53H98O5SSi2/c1-13-14-15-16-17-18-21-24-27-33-38-48(57-60(9,10)51(3,4)5)46-40-41-47(56-46)49(58-61(11,12)52(6,7)8)39-34-28-25-22-19-20-23-26-29-35-42-53(43-44(2)55-50(53)54)59-45-36-31-30-32-37-45/h30-32,36-37,44,46-49H,13-29,33-35,38-43H2,1-12H3/t44-,46+,47+,48+,49-,53?/m0/s1
InChIKeyHIZSLRDBUBYDLJ-YNOROLTESA-N
MW903.60 g/mol
LogP17.17
Rot. Bonds32

About (5S)-3-[(13S)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one

(5S)-3-[(13S)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one (PubChem CID 11434503) has the molecular formula C53H98O5SSi2 and a molecular weight of 903.60 g/mol. Its IUPAC name is (5S)-3-[(13S)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one.

Molecular Properties

Compound Name(5S)-3-[(13S)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one
PubChem CID11434503
Molecular FormulaC53H98O5SSi2
Molecular Weight903.60 g/mol
Exact Mass902.67
IUPAC Name(5S)-3-[(13S)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one
SMILESCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]([C@H](CCCCCCCCCCCCC2(Sc3ccccc3)C[C@H](C)OC2=O)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C53H98O5SSi2/c1-13-14-15-16-17-18-21-24-27-33-38-48(57-60(9,10)51(3,4)5)46-40-41-47(56-46)49(58-61(11,12)52(6,7)8)39-34-28-25-22-19-20-23-26-29-35-42-53(43-44(2)55-50(53)54)59-45-36-31-30-32-37-45/h30-32,36-37,44,46-49H,13-29,33-35,38-43H2,1-12H3/t44-,46+,47+,48+,49-,53?/m0/s1
InChIKeyHIZSLRDBUBYDLJ-YNOROLTESA-N
XLogP17.17
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.60
LogP ≤ 517.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5S)-3-[(13S)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]tridecyl]-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
(5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3,3-bis(phenylsulfanyl)-1-oxaspiro[4.4]nonan-2-one
CID 10648656
(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
S-phenyl (4S)-4-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-4-hydroxypentanethioate
CID 138975873
(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-[(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
(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

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(13S)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
The IUPAC name of (5S)-3-[(13S)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one (CID 11434503) is (5S)-3-[(13S)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one.
What is the SMILES notation for (5S)-3-[(13S)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
The canonical SMILES for (5S)-3-[(13S)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one is CCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]([C@H](CCCCCCCCCCCCC2(Sc3ccccc3)C[C@H](C)OC2=O)O[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of (5S)-3-[(13S)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
The InChIKey is HIZSLRDBUBYDLJ-YNOROLTESA-N. The full InChI is InChI=1S/C53H98O5SSi2/c1-13-14-15-16-17-18-21-24-27-33-38-48(57-60(9,10)51(3,4)5)46-40-41-47(56-46)49(58-61(11,12)52(6,7)8)39-34-28-25-22-19-20-23-26-29-35-42-53(43-44(2)55-50(53)54)59-45-36-31-30-32-37-45/h30-32,36-37,44,46-49H,13-29,33-35,38-43H2,1-12H3/t44-,46+,47+,48+,49-,53?/m0/s1.
What are the key properties of (5S)-3-[(13S)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
(5S)-3-[(13S)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one has a molecular weight of 903.60 g/mol, XLogP of 17.17, 32 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(13S)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one is sourced from PubChem (CID 11434503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).