7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid

C33H62O4Si2 — CID 18637021

About 7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid

7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid (PubChem CID 18637021) has the molecular formula C33H62O4Si2 and a molecular weight of 579.03 g/mol. Its IUPAC name is 7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid.

Molecular Properties

• Compound Name: 7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid
• PubChem CID: 18637021
• Molecular Formula: C33H62O4Si2
• Molecular Weight: 579.03 g/mol
• Exact Mass: 578.42
• IUPAC Name: 7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid
• SMILES: CCCCCC(C)(CCC1=CCC(O[Si](CC)(CC)CC)[C@@H]1CCC=C=CCC(=O)O)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C33H62O4Si2/c1-11-15-20-26-33(8,37-38(9,10)32(5,6)7)27-25-28-23-24-30(36-39(12-2,13-3)14-4)29(28)21-18-16-17-19-22-31(34)35/h16,19,23,29-30H,11-15,18,20-22,24-27H2,1-10H3,(H,34,35)/t17?,29-,30?,33?/m1/s1
• InChIKey: XZVGMADBRPTTIK-CGHMNLCTSA-N
• XLogP: 10.43
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.03
LogP ≤ 5	10.43
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 7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid?

The IUPAC name of 7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid (CID 18637021) is 7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid.

What is the SMILES notation for 7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid?

The canonical SMILES for 7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid is CCCCCC(C)(CCC1=CCC(O[Si](CC)(CC)CC)[C@@H]1CCC=C=CCC(=O)O)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid?

The InChIKey is XZVGMADBRPTTIK-CGHMNLCTSA-N. The full InChI is InChI=1S/C33H62O4Si2/c1-11-15-20-26-33(8,37-38(9,10)32(5,6)7)27-25-28-23-24-30(36-39(12-2,13-3)14-4)29(28)21-18-16-17-19-22-31(34)35/h16,19,23,29-30H,11-15,18,20-22,24-27H2,1-10H3,(H,34,35)/t17?,29-,30?,33?/m1/s1.

What are the key properties of 7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid?

7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid has a molecular weight of 579.03 g/mol, XLogP of 10.43, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid is sourced from PubChem (CID 18637021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).