2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-5-triethylsilyloxy-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid

C32H57F3O4Si2 — CID 54491613

About 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-5-triethylsilyloxy-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid

2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-5-triethylsilyloxy-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid (PubChem CID 54491613) has the molecular formula C32H57F3O4Si2 and a molecular weight of 618.97 g/mol. Its IUPAC name is 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-5-triethylsilyloxy-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid.

Molecular Properties

• Compound Name: 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-5-triethylsilyloxy-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid
• PubChem CID: 54491613
• Molecular Formula: C32H57F3O4Si2
• Molecular Weight: 618.97 g/mol
• Exact Mass: 618.37
• IUPAC Name: 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-5-triethylsilyloxy-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid
• SMILES: CC[Si](CC)(CC)OC1CC=C(CCCCCCCC(F)(F)F)[C@H]1CCC=C=CC(O[Si](C)(C)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C32H57F3O4Si2/c1-9-41(10-2,11-3)39-28-24-23-26(20-16-13-12-14-19-25-32(33,34)35)27(28)21-17-15-18-22-29(30(36)37)38-40(7,8)31(4,5)6/h15,22-23,27-29H,9-14,16-17,19-21,24-25H2,1-8H3,(H,36,37)/t18?,27-,28?,29?/m1/s1
• InChIKey: XWCTVOQZCDDDIG-UMSJVYRISA-N
• XLogP: 10.58
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.97
LogP ≤ 5	10.58
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)-5-triethylsilyloxy-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid?

The IUPAC name of 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-5-triethylsilyloxy-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid (CID 54491613) is 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-5-triethylsilyloxy-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid.

What is the SMILES notation for 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-5-triethylsilyloxy-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid?

The canonical SMILES for 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-5-triethylsilyloxy-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid is CC[Si](CC)(CC)OC1CC=C(CCCCCCCC(F)(F)F)[C@H]1CCC=C=CC(O[Si](C)(C)C(C)(C)C)C(=O)O.

What is the InChIKey of 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-5-triethylsilyloxy-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid?

The InChIKey is XWCTVOQZCDDDIG-UMSJVYRISA-N. The full InChI is InChI=1S/C32H57F3O4Si2/c1-9-41(10-2,11-3)39-28-24-23-26(20-16-13-12-14-19-25-32(33,34)35)27(28)21-17-15-18-22-29(30(36)37)38-40(7,8)31(4,5)6/h15,22-23,27-29H,9-14,16-17,19-21,24-25H2,1-8H3,(H,36,37)/t18?,27-,28?,29?/m1/s1.

What are the key properties of 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-5-triethylsilyloxy-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid?

2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-5-triethylsilyloxy-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid has a molecular weight of 618.97 g/mol, XLogP of 10.58, 19 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)-5-triethylsilyloxy-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid is sourced from PubChem (CID 54491613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).