(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

C53H92O7SSi2 — CID 138977971

About (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

(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 (PubChem CID 138977971) has the molecular formula C53H92O7SSi2 and a molecular weight of 929.55 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 138977971
• Molecular Formula: C53H92O7SSi2
• Molecular Weight: 929.55 g/mol
• Exact Mass: 928.61
• IUPAC Name: (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
• SMILES: CCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]([C@@H](CCC/C=C/C(=O)C[C@H]2CC[C@H](C[C@@]3(Sc4ccccc4)C[C@H](C)OC3=O)O2)O[Si](C)(C)C(C)(C)C)O1
• InChI: InChI=1S/C53H92O7SSi2/c1-13-14-15-16-17-18-19-20-21-27-32-48(59-62(9,10)51(3,4)5)46-36-37-47(58-46)49(60-63(11,12)52(6,7)8)33-28-22-24-29-42(54)38-43-34-35-44(57-43)40-53(39-41(2)56-50(53)55)61-45-30-25-23-26-31-45/h23-26,29-31,41,43-44,46-49H,13-22,27-28,32-40H2,1-12H3/b29-24+/t41-,43+,44+,46+,47+,48+,49+,53-/m0/s1
• InChIKey: NSFJYCDFWSQBGY-ZPIVFQIPSA-N
• XLogP: 15.12
• TPSA: 80.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 28
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.55
LogP ≤ 5	15.12
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]([C@@H](CCC/C=C/C(=O)C[C@H]2CC[C@H](C[C@@]3(Sc4ccccc4)C[C@H](C)OC3=O)O2)O[Si](C)(C)C(C)(C)C)O1.

What is the InChIKey of (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?

The InChIKey is NSFJYCDFWSQBGY-ZPIVFQIPSA-N. The full InChI is InChI=1S/C53H92O7SSi2/c1-13-14-15-16-17-18-19-20-21-27-32-48(59-62(9,10)51(3,4)5)46-36-37-47(58-46)49(60-63(11,12)52(6,7)8)33-28-22-24-29-42(54)38-43-34-35-44(57-43)40-53(39-41(2)56-50(53)55)61-45-30-25-23-26-31-45/h23-26,29-31,41,43-44,46-49H,13-22,27-28,32-40H2,1-12H3/b29-24+/t41-,43+,44+,46+,47+,48+,49+,53-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 929.55 g/mol, XLogP of 15.12, 28 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 138977971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).