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

C27H46O4Si — CID 57049493

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

2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-5-formyl-2-octylcyclopent-2-en-1-yl]hepta-3,4-dienoic acid (PubChem CID 57049493) has the molecular formula C27H46O4Si and a molecular weight of 462.75 g/mol. Its IUPAC name is 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-5-formyl-2-octylcyclopent-2-en-1-yl]hepta-3,4-dienoic acid.

Molecular Properties

• Compound Name: 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-5-formyl-2-octylcyclopent-2-en-1-yl]hepta-3,4-dienoic acid
• PubChem CID: 57049493
• Molecular Formula: C27H46O4Si
• Molecular Weight: 462.75 g/mol
• Exact Mass: 462.32
• IUPAC Name: 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-5-formyl-2-octylcyclopent-2-en-1-yl]hepta-3,4-dienoic acid
• SMILES: CCCCCCCCC1=CC[C@H](C=O)[C@H]1CCC=C=CC(O[Si](C)(C)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C27H46O4Si/c1-7-8-9-10-11-13-16-22-19-20-23(21-28)24(22)17-14-12-15-18-25(26(29)30)31-32(5,6)27(2,3)4/h12,18-19,21,23-25H,7-11,13-14,16-17,20H2,1-6H3,(H,29,30)/t15?,23-,24+,25?/m1/s1
• InChIKey: JFMLHQZMVLAQDQ-SDFBGSAISA-N
• XLogP: 7.46
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.75
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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,5S)-5-formyl-2-octylcyclopent-2-en-1-yl]hepta-3,4-dienoic acid?

The IUPAC name of 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-5-formyl-2-octylcyclopent-2-en-1-yl]hepta-3,4-dienoic acid (CID 57049493) is 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-5-formyl-2-octylcyclopent-2-en-1-yl]hepta-3,4-dienoic acid.

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

The canonical SMILES for 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-5-formyl-2-octylcyclopent-2-en-1-yl]hepta-3,4-dienoic acid is CCCCCCCCC1=CC[C@H](C=O)[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,5S)-5-formyl-2-octylcyclopent-2-en-1-yl]hepta-3,4-dienoic acid?

The InChIKey is JFMLHQZMVLAQDQ-SDFBGSAISA-N. The full InChI is InChI=1S/C27H46O4Si/c1-7-8-9-10-11-13-16-22-19-20-23(21-28)24(22)17-14-12-15-18-25(26(29)30)31-32(5,6)27(2,3)4/h12,18-19,21,23-25H,7-11,13-14,16-17,20H2,1-6H3,(H,29,30)/t15?,23-,24+,25?/m1/s1.

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

2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-5-formyl-2-octylcyclopent-2-en-1-yl]hepta-3,4-dienoic acid has a molecular weight of 462.75 g/mol, XLogP of 7.46, 15 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,5S)-5-formyl-2-octylcyclopent-2-en-1-yl]hepta-3,4-dienoic acid is sourced from PubChem (CID 57049493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).