6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]sulfanylhexanoic acid

C34H63F3O4SSi2 — CID 18395492

About 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]sulfanylhexanoic acid

6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]sulfanylhexanoic acid (PubChem CID 18395492) has the molecular formula C34H63F3O4SSi2 and a molecular weight of 681.11 g/mol. Its IUPAC name is 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]sulfanylhexanoic acid.

Molecular Properties

• Compound Name: 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]sulfanylhexanoic acid
• PubChem CID: 18395492
• Molecular Formula: C34H63F3O4SSi2
• Molecular Weight: 681.11 g/mol
• Exact Mass: 680.39
• IUPAC Name: 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]sulfanylhexanoic acid
• SMILES: CCCC[C@@H](C)C[C@@H](/C=C/[C@@H]1C(SCCCCCC(=O)O)=C(C(F)(F)F)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C34H63F3O4SSi2/c1-13-14-18-25(2)23-26(40-43(9,10)32(3,4)5)20-21-27-29(41-44(11,12)33(6,7)8)24-28(34(35,36)37)31(27)42-22-17-15-16-19-30(38)39/h20-21,25-27,29H,13-19,22-24H2,1-12H3,(H,38,39)/b21-20+/t25-,26-,27+,29-/m1/s1
• InChIKey: NGKGGTOEPFVLAV-KOSBTOPPSA-N
• XLogP: 11.75
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.11
LogP ≤ 5	11.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]sulfanylhexanoic acid?

The IUPAC name of 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]sulfanylhexanoic acid (CID 18395492) is 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]sulfanylhexanoic acid.

What is the SMILES notation for 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]sulfanylhexanoic acid?

The canonical SMILES for 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]sulfanylhexanoic acid is CCCC[C@@H](C)C[C@@H](/C=C/[C@@H]1C(SCCCCCC(=O)O)=C(C(F)(F)F)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]sulfanylhexanoic acid?

The InChIKey is NGKGGTOEPFVLAV-KOSBTOPPSA-N. The full InChI is InChI=1S/C34H63F3O4SSi2/c1-13-14-18-25(2)23-26(40-43(9,10)32(3,4)5)20-21-27-29(41-44(11,12)33(6,7)8)24-28(34(35,36)37)31(27)42-22-17-15-16-19-30(38)39/h20-21,25-27,29H,13-19,22-24H2,1-12H3,(H,38,39)/b21-20+/t25-,26-,27+,29-/m1/s1.

What are the key properties of 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]sulfanylhexanoic acid?

6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]sulfanylhexanoic acid has a molecular weight of 681.11 g/mol, XLogP of 11.75, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]sulfanylhexanoic acid is sourced from PubChem (CID 18395492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).