2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-2-(4-phenoxypentyl)-5-(4-phenylbenzoyl)oxycyclopent-2-en-1-yl]heptanoic acid

C42H56O6Si — CID 57092523

About 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-2-(4-phenoxypentyl)-5-(4-phenylbenzoyl)oxycyclopent-2-en-1-yl]heptanoic acid

2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-2-(4-phenoxypentyl)-5-(4-phenylbenzoyl)oxycyclopent-2-en-1-yl]heptanoic acid (PubChem CID 57092523) has the molecular formula C42H56O6Si and a molecular weight of 684.99 g/mol. Its IUPAC name is 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-2-(4-phenoxypentyl)-5-(4-phenylbenzoyl)oxycyclopent-2-en-1-yl]heptanoic acid.

Molecular Properties

• Compound Name: 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-2-(4-phenoxypentyl)-5-(4-phenylbenzoyl)oxycyclopent-2-en-1-yl]heptanoic acid
• PubChem CID: 57092523
• Molecular Formula: C42H56O6Si
• Molecular Weight: 684.99 g/mol
• Exact Mass: 684.38
• IUPAC Name: 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-2-(4-phenoxypentyl)-5-(4-phenylbenzoyl)oxycyclopent-2-en-1-yl]heptanoic acid
• SMILES: CC(CCCC1=CC[C@H](OC(=O)c2ccc(-c3ccccc3)cc2)[C@@H]1CCCCCC(O[Si](C)(C)C(C)(C)C)C(=O)O)Oc1ccccc1
• InChI: InChI=1S/C42H56O6Si/c1-31(46-36-21-12-8-13-22-36)17-16-20-34-29-30-38(47-41(45)35-27-25-33(26-28-35)32-18-10-7-11-19-32)37(34)23-14-9-15-24-39(40(43)44)48-49(5,6)42(2,3)4/h7-8,10-13,18-19,21-22,25-29,31,37-39H,9,14-17,20,23-24,30H2,1-6H3,(H,43,44)/t31?,37-,38+,39?/m1/s1
• InChIKey: ZAAAEEATJRYUBV-TZXHJRCYSA-N
• XLogP: 10.89
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.99
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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,5S)-2-(4-phenoxypentyl)-5-(4-phenylbenzoyl)oxycyclopent-2-en-1-yl]heptanoic acid?

The IUPAC name of 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-2-(4-phenoxypentyl)-5-(4-phenylbenzoyl)oxycyclopent-2-en-1-yl]heptanoic acid (CID 57092523) is 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-2-(4-phenoxypentyl)-5-(4-phenylbenzoyl)oxycyclopent-2-en-1-yl]heptanoic acid.

What is the SMILES notation for 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-2-(4-phenoxypentyl)-5-(4-phenylbenzoyl)oxycyclopent-2-en-1-yl]heptanoic acid?

The canonical SMILES for 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-2-(4-phenoxypentyl)-5-(4-phenylbenzoyl)oxycyclopent-2-en-1-yl]heptanoic acid is CC(CCCC1=CC[C@H](OC(=O)c2ccc(-c3ccccc3)cc2)[C@@H]1CCCCCC(O[Si](C)(C)C(C)(C)C)C(=O)O)Oc1ccccc1.

What is the InChIKey of 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-2-(4-phenoxypentyl)-5-(4-phenylbenzoyl)oxycyclopent-2-en-1-yl]heptanoic acid?

The InChIKey is ZAAAEEATJRYUBV-TZXHJRCYSA-N. The full InChI is InChI=1S/C42H56O6Si/c1-31(46-36-21-12-8-13-22-36)17-16-20-34-29-30-38(47-41(45)35-27-25-33(26-28-35)32-18-10-7-11-19-32)37(34)23-14-9-15-24-39(40(43)44)48-49(5,6)42(2,3)4/h7-8,10-13,18-19,21-22,25-29,31,37-39H,9,14-17,20,23-24,30H2,1-6H3,(H,43,44)/t31?,37-,38+,39?/m1/s1.

What are the key properties of 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-2-(4-phenoxypentyl)-5-(4-phenylbenzoyl)oxycyclopent-2-en-1-yl]heptanoic acid?

2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-2-(4-phenoxypentyl)-5-(4-phenylbenzoyl)oxycyclopent-2-en-1-yl]heptanoic acid has a molecular weight of 684.99 g/mol, XLogP of 10.89, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-2-(4-phenoxypentyl)-5-(4-phenylbenzoyl)oxycyclopent-2-en-1-yl]heptanoic acid is sourced from PubChem (CID 57092523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).