2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-2-[(3S)-3-methyloctyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid

C27H50O4Si — CID 56990915

About 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-2-[(3S)-3-methyloctyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid

2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-2-[(3S)-3-methyloctyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid (PubChem CID 56990915) has the molecular formula C27H50O4Si and a molecular weight of 466.78 g/mol. Its IUPAC name is 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-2-[(3S)-3-methyloctyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid.

Molecular Properties

• Compound Name: 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-2-[(3S)-3-methyloctyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid
• PubChem CID: 56990915
• Molecular Formula: C27H50O4Si
• Molecular Weight: 466.78 g/mol
• Exact Mass: 466.35
• IUPAC Name: 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-2-[(3S)-3-methyloctyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid
• SMILES: CCCCC[C@H](C)CCC1=CCC(=O)[C@@H]1CCCCCC(O[Si](C)(C)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C27H50O4Si/c1-8-9-11-14-21(2)17-18-22-19-20-24(28)23(22)15-12-10-13-16-25(26(29)30)31-32(6,7)27(3,4)5/h19,21,23,25H,8-18,20H2,1-7H3,(H,29,30)/t21-,23+,25?/m0/s1
• InChIKey: YXJJFBZNJQTCGB-RSVYQVDKSA-N
• XLogP: 7.92
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.78
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-2-[(3S)-3-methyloctyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid?

The IUPAC name of 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-2-[(3S)-3-methyloctyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid (CID 56990915) is 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-2-[(3S)-3-methyloctyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid.

What is the SMILES notation for 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-2-[(3S)-3-methyloctyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid?

The canonical SMILES for 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-2-[(3S)-3-methyloctyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid is CCCCC[C@H](C)CCC1=CCC(=O)[C@@H]1CCCCCC(O[Si](C)(C)C(C)(C)C)C(=O)O.

What is the InChIKey of 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-2-[(3S)-3-methyloctyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid?

The InChIKey is YXJJFBZNJQTCGB-RSVYQVDKSA-N. The full InChI is InChI=1S/C27H50O4Si/c1-8-9-11-14-21(2)17-18-22-19-20-24(28)23(22)15-12-10-13-16-25(26(29)30)31-32(6,7)27(3,4)5/h19,21,23,25H,8-18,20H2,1-7H3,(H,29,30)/t21-,23+,25?/m0/s1.

What are the key properties of 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-2-[(3S)-3-methyloctyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid?

2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-2-[(3S)-3-methyloctyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid has a molecular weight of 466.78 g/mol, XLogP of 7.92, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-2-[(3S)-3-methyloctyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid is sourced from PubChem (CID 56990915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).