(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

C61H114O7SSi3 — CID 11389136

About (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

(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 (PubChem CID 11389136) has the molecular formula C61H114O7SSi3 and a molecular weight of 1075.90 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 11389136
• Molecular Formula: C61H114O7SSi3
• Molecular Weight: 1075.90 g/mol
• Exact Mass: 1074.76
• IUPAC Name: (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
• SMILES: CCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]([C@H]2CCC[C@@H]([C@H](CCCCCCC[C@H](CC3(Sc4ccccc4)C[C@H](C)OC3=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)O1
• InChI: InChI=1S/C61H114O7SSi3/c1-18-19-20-21-22-23-24-25-28-34-41-56(68-72(16,17)60(9,10)11)54-45-44-53(65-54)51-42-36-43-52(64-51)55(67-71(14,15)59(6,7)8)40-35-29-26-27-31-37-49(66-70(12,13)58(3,4)5)47-61(46-48(2)63-57(61)62)69-50-38-32-30-33-39-50/h30,32-33,38-39,48-49,51-56H,18-29,31,34-37,40-47H2,1-17H3/t48-,49+,51+,52-,53+,54+,55-,56+,61?/m0/s1
• InChIKey: FEWPVXLJYGYWSP-IKZUJIMMSA-N
• XLogP: 18.94
• TPSA: 72.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 32
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1075.90
LogP ≤ 5	18.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]([C@H]2CCC[C@@H]([C@H](CCCCCCC[C@H](CC3(Sc4ccccc4)C[C@H](C)OC3=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)O1.

What is the InChIKey of (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?

The InChIKey is FEWPVXLJYGYWSP-IKZUJIMMSA-N. The full InChI is InChI=1S/C61H114O7SSi3/c1-18-19-20-21-22-23-24-25-28-34-41-56(68-72(16,17)60(9,10)11)54-45-44-53(65-54)51-42-36-43-52(64-51)55(67-71(14,15)59(6,7)8)40-35-29-26-27-31-37-49(66-70(12,13)58(3,4)5)47-61(46-48(2)63-57(61)62)69-50-38-32-30-33-39-50/h30,32-33,38-39,48-49,51-56H,18-29,31,34-37,40-47H2,1-17H3/t48-,49+,51+,52-,53+,54+,55-,56+,61?/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 1075.90 g/mol, XLogP of 18.94, 32 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 11389136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).