(5S)-3-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-7-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]heptyl]-5-methyl-3-phenylsulfanyloxolan-2-one

C55H70O5SSi2 — CID 57407399

IUPAC(5S)-3-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-7-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]heptyl]-5-methyl-3-phenylsulfanyloxolan-2-one
SMILESC[C@H]1CC(C[C@@H](CCCCC[C@@H]2CC[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)(Sc2ccccc2)C(=O)O1
InChIInChI=1S/C55H70O5SSi2/c1-43-40-55(52(56)58-43,61-47-28-16-9-17-29-47)41-45(60-63(54(5,6)7,50-34-22-12-23-35-50)51-36-24-13-25-37-51)27-15-8-14-26-44-38-39-46(59-44)42-57-62(53(2,3)4,48-30-18-10-19-31-48)49-32-20-11-21-33-49/h9-13,16-25,28-37,43-46H,8,14-15,26-27,38-42H2,1-7H3/t43-,44+,45+,46-,55?/m0/s1
InChIKeyXUPBUXMMLVFRAJ-SEYZKQGESA-N
MW899.40 g/mol
LogP11.26
Rot. Bonds19

About (5S)-3-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-7-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]heptyl]-5-methyl-3-phenylsulfanyloxolan-2-one

(5S)-3-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-7-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]heptyl]-5-methyl-3-phenylsulfanyloxolan-2-one (PubChem CID 57407399) has the molecular formula C55H70O5SSi2 and a molecular weight of 899.40 g/mol. Its IUPAC name is (5S)-3-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-7-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]heptyl]-5-methyl-3-phenylsulfanyloxolan-2-one.

Molecular Properties

Compound Name(5S)-3-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-7-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]heptyl]-5-methyl-3-phenylsulfanyloxolan-2-one
PubChem CID57407399
Molecular FormulaC55H70O5SSi2
Molecular Weight899.40 g/mol
Exact Mass898.45
IUPAC Name(5S)-3-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-7-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]heptyl]-5-methyl-3-phenylsulfanyloxolan-2-one
SMILESC[C@H]1CC(C[C@@H](CCCCC[C@@H]2CC[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)(Sc2ccccc2)C(=O)O1
InChIInChI=1S/C55H70O5SSi2/c1-43-40-55(52(56)58-43,61-47-28-16-9-17-29-47)41-45(60-63(54(5,6)7,50-34-22-12-23-35-50)51-36-24-13-25-37-51)27-15-8-14-26-44-38-39-46(59-44)42-57-62(53(2,3)4,48-30-18-10-19-31-48)49-32-20-11-21-33-49/h9-13,16-25,28-37,43-46H,8,14-15,26-27,38-42H2,1-7H3/t43-,44+,45+,46-,55?/m0/s1
InChIKeyXUPBUXMMLVFRAJ-SEYZKQGESA-N
XLogP11.26
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.40
LogP ≤ 511.26
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'}

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Related Compounds

methyl 2-[(2R,3R,4S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 44580688
(2r,3r,4r)-2-Methyl-2-phenylthio-3-methoxycarbonyl-methyl-4-(2'-t-butyl-diphenylsilyloxy)ethyl-gamma-butyrolactone
CID 129859350
(5S)-3-[(2R,10S)-2-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]oxan-2-yl]-10-hydroxydecyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 10533914
(3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenyl-3-phenylsulfanyloxolan-2-one
CID 11082090
(5S)-3-[(2R,13R)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 11105136
(5S)-3-[(2R,13R)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R)-5-oxooxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 11343132
(5S)-3-[(2R,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-10-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]oxan-2-yl]decyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 11389136
(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
(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
(5S)-3-[(6R)-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 11665264
(3S,5S)-3-[[(2R,6S)-6-[(E,7R)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-2-oxohept-3-enyl]oxan-2-yl]methyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 25108260
(3S,5S)-3-[[(2R,6S)-6-[(E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2S,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-2-oxohept-3-enyl]oxan-2-yl]methyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 44238334

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-7-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]heptyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
The IUPAC name of (5S)-3-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-7-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]heptyl]-5-methyl-3-phenylsulfanyloxolan-2-one (CID 57407399) is (5S)-3-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-7-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]heptyl]-5-methyl-3-phenylsulfanyloxolan-2-one.
What is the SMILES notation for (5S)-3-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-7-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]heptyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
The canonical SMILES for (5S)-3-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-7-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]heptyl]-5-methyl-3-phenylsulfanyloxolan-2-one is C[C@H]1CC(C[C@@H](CCCCC[C@@H]2CC[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)(Sc2ccccc2)C(=O)O1.
What is the InChIKey of (5S)-3-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-7-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]heptyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
The InChIKey is XUPBUXMMLVFRAJ-SEYZKQGESA-N. The full InChI is InChI=1S/C55H70O5SSi2/c1-43-40-55(52(56)58-43,61-47-28-16-9-17-29-47)41-45(60-63(54(5,6)7,50-34-22-12-23-35-50)51-36-24-13-25-37-51)27-15-8-14-26-44-38-39-46(59-44)42-57-62(53(2,3)4,48-30-18-10-19-31-48)49-32-20-11-21-33-49/h9-13,16-25,28-37,43-46H,8,14-15,26-27,38-42H2,1-7H3/t43-,44+,45+,46-,55?/m0/s1.
What are the key properties of (5S)-3-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-7-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]heptyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
(5S)-3-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-7-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]heptyl]-5-methyl-3-phenylsulfanyloxolan-2-one has a molecular weight of 899.40 g/mol, XLogP of 11.26, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-7-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]heptyl]-5-methyl-3-phenylsulfanyloxolan-2-one is sourced from PubChem (CID 57407399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).