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

C41H62O5Si — CID 57265153

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

2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-2-(4-methylnonyl)-5-(4-phenylbenzoyl)oxycyclopent-2-en-1-yl]heptanoic acid (PubChem CID 57265153) has the molecular formula C41H62O5Si and a molecular weight of 663.03 g/mol. Its IUPAC name is 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-2-(4-methylnonyl)-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-methylnonyl)-5-(4-phenylbenzoyl)oxycyclopent-2-en-1-yl]heptanoic acid
• PubChem CID: 57265153
• Molecular Formula: C41H62O5Si
• Molecular Weight: 663.03 g/mol
• Exact Mass: 662.44
• IUPAC Name: 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-2-(4-methylnonyl)-5-(4-phenylbenzoyl)oxycyclopent-2-en-1-yl]heptanoic acid
• SMILES: CCCCCC(C)CCCC1=CC[C@H](OC(=O)c2ccc(-c3ccccc3)cc2)[C@@H]1CCCCCC(O[Si](C)(C)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C41H62O5Si/c1-8-9-12-18-31(2)19-17-22-34-29-30-37(45-40(44)35-27-25-33(26-28-35)32-20-13-10-14-21-32)36(34)23-15-11-16-24-38(39(42)43)46-47(6,7)41(3,4)5/h10,13-14,20-21,25-29,31,36-38H,8-9,11-12,15-19,22-24,30H2,1-7H3,(H,42,43)/t31?,36-,37+,38?/m1/s1
• InChIKey: NAMYSJVLNOBKRE-IXJDIOITSA-N
• XLogP: 11.64
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.03
LogP ≤ 5	11.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-methylnonyl)-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-methylnonyl)-5-(4-phenylbenzoyl)oxycyclopent-2-en-1-yl]heptanoic acid (CID 57265153) is 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-2-(4-methylnonyl)-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-methylnonyl)-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-methylnonyl)-5-(4-phenylbenzoyl)oxycyclopent-2-en-1-yl]heptanoic acid is CCCCCC(C)CCCC1=CC[C@H](OC(=O)c2ccc(-c3ccccc3)cc2)[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,5S)-2-(4-methylnonyl)-5-(4-phenylbenzoyl)oxycyclopent-2-en-1-yl]heptanoic acid?

The InChIKey is NAMYSJVLNOBKRE-IXJDIOITSA-N. The full InChI is InChI=1S/C41H62O5Si/c1-8-9-12-18-31(2)19-17-22-34-29-30-37(45-40(44)35-27-25-33(26-28-35)32-20-13-10-14-21-32)36(34)23-15-11-16-24-38(39(42)43)46-47(6,7)41(3,4)5/h10,13-14,20-21,25-29,31,36-38H,8-9,11-12,15-19,22-24,30H2,1-7H3,(H,42,43)/t31?,36-,37+,38?/m1/s1.

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

2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-2-(4-methylnonyl)-5-(4-phenylbenzoyl)oxycyclopent-2-en-1-yl]heptanoic acid has a molecular weight of 663.03 g/mol, XLogP of 11.64, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-2-(4-methylnonyl)-5-(4-phenylbenzoyl)oxycyclopent-2-en-1-yl]heptanoic acid is sourced from PubChem (CID 57265153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).