6-[(4R,5S)-2-acetyl-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

C35H66O5SSi2 — CID 18395465

About 6-[(4R,5S)-2-acetyl-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-acetyl-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 18395465) has the molecular formula C35H66O5SSi2 and a molecular weight of 655.15 g/mol. Its IUPAC name is 6-[(4R,5S)-2-acetyl-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-acetyl-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: 18395465
• Molecular Formula: C35H66O5SSi2
• Molecular Weight: 655.15 g/mol
• Exact Mass: 654.42
• IUPAC Name: 6-[(4R,5S)-2-acetyl-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(C(C)=O)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C35H66O5SSi2/c1-14-15-19-26(2)24-28(39-42(10,11)34(4,5)6)21-22-29-31(40-43(12,13)35(7,8)9)25-30(27(3)36)33(29)41-23-18-16-17-20-32(37)38/h21-22,26,28-29,31H,14-20,23-25H2,1-13H3,(H,37,38)/b22-21+/t26-,28-,29+,31-/m1/s1
• InChIKey: GHRUXPXPPMFOTR-ROTNQJGZSA-N
• XLogP: 10.78
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.15
LogP ≤ 5	10.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-acetyl-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-acetyl-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 18395465) is 6-[(4R,5S)-2-acetyl-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-acetyl-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-acetyl-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(C(C)=O)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-acetyl-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 GHRUXPXPPMFOTR-ROTNQJGZSA-N. The full InChI is InChI=1S/C35H66O5SSi2/c1-14-15-19-26(2)24-28(39-42(10,11)34(4,5)6)21-22-29-31(40-43(12,13)35(7,8)9)25-30(27(3)36)33(29)41-23-18-16-17-20-32(37)38/h21-22,26,28-29,31H,14-20,23-25H2,1-13H3,(H,37,38)/b22-21+/t26-,28-,29+,31-/m1/s1.

What are the key properties of 6-[(4R,5S)-2-acetyl-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-acetyl-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 655.15 g/mol, XLogP of 10.78, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4R,5S)-2-acetyl-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 18395465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).