(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

C40H70O6SSi2 — CID 11343132

About (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

(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 (PubChem CID 11343132) has the molecular formula C40H70O6SSi2 and a molecular weight of 735.23 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 11343132
• Molecular Formula: C40H70O6SSi2
• Molecular Weight: 735.23 g/mol
• Exact Mass: 734.44
• IUPAC Name: (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
• SMILES: C[C@H]1CC(C[C@@H](CCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2CCC(=O)O2)O[Si](C)(C)C(C)(C)C)(Sc2ccccc2)C(=O)O1
• InChI: InChI=1S/C40H70O6SSi2/c1-31-29-40(37(42)43-31,47-33-24-20-18-21-25-33)30-32(45-48(8,9)38(2,3)4)23-19-16-14-12-13-15-17-22-26-35(34-27-28-36(41)44-34)46-49(10,11)39(5,6)7/h18,20-21,24-25,31-32,34-35H,12-17,19,22-23,26-30H2,1-11H3/t31-,32+,34+,35+,40?/m0/s1
• InChIKey: AKSLIHHURNBRBB-DSCIEHJGSA-N
• XLogP: 11.63
• TPSA: 71.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.23
LogP ≤ 5	11.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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,13R)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R)-5-oxooxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C[C@H]1CC(C[C@@H](CCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2CCC(=O)O2)O[Si](C)(C)C(C)(C)C)(Sc2ccccc2)C(=O)O1.

What is the InChIKey of (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?

The InChIKey is AKSLIHHURNBRBB-DSCIEHJGSA-N. The full InChI is InChI=1S/C40H70O6SSi2/c1-31-29-40(37(42)43-31,47-33-24-20-18-21-25-33)30-32(45-48(8,9)38(2,3)4)23-19-16-14-12-13-15-17-22-26-35(34-27-28-36(41)44-34)46-49(10,11)39(5,6)7/h18,20-21,24-25,31-32,34-35H,12-17,19,22-23,26-30H2,1-11H3/t31-,32+,34+,35+,40?/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 735.23 g/mol, XLogP of 11.63, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 11343132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).