6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-[6-(4-chlorophenoxy)-2,2-dimethylhexanoyl]oxycyclopenten-1-yl]sulfanyl-2-methylhexanoic acid

C46H79ClO7SSi2 — CID 67642771

About 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-[6-(4-chlorophenoxy)-2,2-dimethylhexanoyl]oxycyclopenten-1-yl]sulfanyl-2-methylhexanoic acid

6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-[6-(4-chlorophenoxy)-2,2-dimethylhexanoyl]oxycyclopenten-1-yl]sulfanyl-2-methylhexanoic acid (PubChem CID 67642771) has the molecular formula C46H79ClO7SSi2 and a molecular weight of 867.82 g/mol. Its IUPAC name is 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-[6-(4-chlorophenoxy)-2,2-dimethylhexanoyl]oxycyclopenten-1-yl]sulfanyl-2-methylhexanoic acid.

Molecular Properties

• Compound Name: 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-[6-(4-chlorophenoxy)-2,2-dimethylhexanoyl]oxycyclopenten-1-yl]sulfanyl-2-methylhexanoic acid
• PubChem CID: 67642771
• Molecular Formula: C46H79ClO7SSi2
• Molecular Weight: 867.82 g/mol
• Exact Mass: 866.48
• IUPAC Name: 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-[6-(4-chlorophenoxy)-2,2-dimethylhexanoyl]oxycyclopenten-1-yl]sulfanyl-2-methylhexanoic acid
• SMILES: CCCCC[C@@H](C=C[C@@H]1C(SCCCCC(C)C(=O)O)=C(OC(=O)C(C)(C)CCCCOc2ccc(Cl)cc2)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C46H79ClO7SSi2/c1-15-16-17-23-37(53-56(11,12)44(3,4)5)28-29-38-39(54-57(13,14)45(6,7)8)33-40(41(38)55-32-21-18-22-34(2)42(48)49)52-43(50)46(9,10)30-19-20-31-51-36-26-24-35(47)25-27-36/h24-29,34,37-39H,15-23,30-33H2,1-14H3,(H,48,49)/t34?,37-,38-,39+/m0/s1
• InChIKey: ULVJFNRBGGUFJM-IJTNTQTRSA-N
• XLogP: 14.23
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 25
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.82
LogP ≤ 5	14.23
H-Bond Donors ≤ 5	1
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'}, {'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-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-[6-(4-chlorophenoxy)-2,2-dimethylhexanoyl]oxycyclopenten-1-yl]sulfanyl-2-methylhexanoic acid?

The IUPAC name of 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-[6-(4-chlorophenoxy)-2,2-dimethylhexanoyl]oxycyclopenten-1-yl]sulfanyl-2-methylhexanoic acid (CID 67642771) is 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-[6-(4-chlorophenoxy)-2,2-dimethylhexanoyl]oxycyclopenten-1-yl]sulfanyl-2-methylhexanoic acid.

What is the SMILES notation for 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-[6-(4-chlorophenoxy)-2,2-dimethylhexanoyl]oxycyclopenten-1-yl]sulfanyl-2-methylhexanoic acid?

The canonical SMILES for 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-[6-(4-chlorophenoxy)-2,2-dimethylhexanoyl]oxycyclopenten-1-yl]sulfanyl-2-methylhexanoic acid is CCCCC[C@@H](C=C[C@@H]1C(SCCCCC(C)C(=O)O)=C(OC(=O)C(C)(C)CCCCOc2ccc(Cl)cc2)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-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-[6-(4-chlorophenoxy)-2,2-dimethylhexanoyl]oxycyclopenten-1-yl]sulfanyl-2-methylhexanoic acid?

The InChIKey is ULVJFNRBGGUFJM-IJTNTQTRSA-N. The full InChI is InChI=1S/C46H79ClO7SSi2/c1-15-16-17-23-37(53-56(11,12)44(3,4)5)28-29-38-39(54-57(13,14)45(6,7)8)33-40(41(38)55-32-21-18-22-34(2)42(48)49)52-43(50)46(9,10)30-19-20-31-51-36-26-24-35(47)25-27-36/h24-29,34,37-39H,15-23,30-33H2,1-14H3,(H,48,49)/t34?,37-,38-,39+/m0/s1.

What are the key properties of 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-[6-(4-chlorophenoxy)-2,2-dimethylhexanoyl]oxycyclopenten-1-yl]sulfanyl-2-methylhexanoic acid?

6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-[6-(4-chlorophenoxy)-2,2-dimethylhexanoyl]oxycyclopenten-1-yl]sulfanyl-2-methylhexanoic acid has a molecular weight of 867.82 g/mol, XLogP of 14.23, 25 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-[6-(4-chlorophenoxy)-2,2-dimethylhexanoyl]oxycyclopenten-1-yl]sulfanyl-2-methylhexanoic acid is sourced from PubChem (CID 67642771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).