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

C37H70O6SSi2 — CID 22883775

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

6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid (PubChem CID 22883775) has the molecular formula C37H70O6SSi2 and a molecular weight of 699.20 g/mol. Its IUPAC name is 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid.

Molecular Properties

• Compound Name: 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid
• PubChem CID: 22883775
• Molecular Formula: C37H70O6SSi2
• Molecular Weight: 699.20 g/mol
• Exact Mass: 698.44
• IUPAC Name: 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid
• SMILES: CCCC[C@@H](C)C[C@@H](/C=C/[C@@H]1C(SCCCCCC(=O)O)=C(OC(=O)CCC)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C37H70O6SSi2/c1-14-16-21-28(3)26-29(42-45(10,11)36(4,5)6)23-24-30-31(43-46(12,13)37(7,8)9)27-32(41-34(40)20-15-2)35(30)44-25-19-17-18-22-33(38)39/h23-24,28-31H,14-22,25-27H2,1-13H3,(H,38,39)/b24-23+/t28-,29-,30+,31-/m1/s1
• InChIKey: ZSLOJZZJTFZGGK-XYQCZFRWSA-N
• XLogP: 11.49
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.20
LogP ≤ 5	11.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid (CID 22883775) is 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid.

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

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

The InChIKey is ZSLOJZZJTFZGGK-XYQCZFRWSA-N. The full InChI is InChI=1S/C37H70O6SSi2/c1-14-16-21-28(3)26-29(42-45(10,11)36(4,5)6)23-24-30-31(43-46(12,13)37(7,8)9)27-32(41-34(40)20-15-2)35(30)44-25-19-17-18-22-33(38)39/h23-24,28-31H,14-22,25-27H2,1-13H3,(H,38,39)/b24-23+/t28-,29-,30+,31-/m1/s1.

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

6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid has a molecular weight of 699.20 g/mol, XLogP of 11.49, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid is sourced from PubChem (CID 22883775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).