(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

C53H92O7SSi2 — CID 25108260

About (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

(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 (PubChem CID 25108260) has the molecular formula C53H92O7SSi2 and a molecular weight of 929.55 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 25108260
• Molecular Formula: C53H92O7SSi2
• Molecular Weight: 929.55 g/mol
• Exact Mass: 928.61
• IUPAC Name: (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
• SMILES: CCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]([C@@H](CC/C=C/C(=O)C[C@@H]2CCC[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/c1-13-14-15-16-17-18-19-20-21-25-34-48(59-62(9,10)51(3,4)5)46-36-37-47(58-46)49(60-63(11,12)52(6,7)8)35-27-26-29-42(54)38-43-30-28-31-44(57-43)40-53(39-41(2)56-50(53)55)61-45-32-23-22-24-33-45/h22-24,26,29,32-33,41,43-44,46-49H,13-21,25,27-28,30-31,34-40H2,1-12H3/b29-26+/t41-,43-,44+,46+,47+,48+,49+,53-/m0/s1
• InChIKey: SERQQQIONPSQRB-PRTXFKQTSA-N
• XLogP: 15.12
• TPSA: 80.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 27
• 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,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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]([C@@H](CC/C=C/C(=O)C[C@@H]2CCC[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,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?

The InChIKey is SERQQQIONPSQRB-PRTXFKQTSA-N. The full InChI is InChI=1S/C53H92O7SSi2/c1-13-14-15-16-17-18-19-20-21-25-34-48(59-62(9,10)51(3,4)5)46-36-37-47(58-46)49(60-63(11,12)52(6,7)8)35-27-26-29-42(54)38-43-30-28-31-44(57-43)40-53(39-41(2)56-50(53)55)61-45-32-23-22-24-33-45/h22-24,26,29,32-33,41,43-44,46-49H,13-21,25,27-28,30-31,34-40H2,1-12H3/b29-26+/t41-,43-,44+,46+,47+,48+,49+,53-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 929.55 g/mol, XLogP of 15.12, 27 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 25108260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).