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

C34H64O4Si2 — CID 18636884

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

7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid (PubChem CID 18636884) has the molecular formula C34H64O4Si2 and a molecular weight of 593.05 g/mol. Its IUPAC name is 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid.

Molecular Properties

• Compound Name: 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid
• PubChem CID: 18636884
• Molecular Formula: C34H64O4Si2
• Molecular Weight: 593.05 g/mol
• Exact Mass: 592.43
• IUPAC Name: 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid
• SMILES: CCCCCC(C)C(CCC1=CC[C@H](O[Si](CC)(CC)CC)[C@@H]1CCC=C=CCC(=O)O)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C34H64O4Si2/c1-11-15-18-21-28(5)31(37-39(9,10)34(6,7)8)26-24-29-25-27-32(38-40(12-2,13-3)14-4)30(29)22-19-16-17-20-23-33(35)36/h16,20,25,28,30-32H,11-15,18-19,21-24,26-27H2,1-10H3,(H,35,36)/t17?,28?,30-,31?,32+/m1/s1
• InChIKey: SSJQRVICORTZRK-NLOKROKJSA-N
• XLogP: 10.68
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 20
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.05
LogP ≤ 5	10.68
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,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid?

The IUPAC name of 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid (CID 18636884) is 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid.

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

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

The InChIKey is SSJQRVICORTZRK-NLOKROKJSA-N. The full InChI is InChI=1S/C34H64O4Si2/c1-11-15-18-21-28(5)31(37-39(9,10)34(6,7)8)26-24-29-25-27-32(38-40(12-2,13-3)14-4)30(29)22-19-16-17-20-23-33(35)36/h16,20,25,28,30-32H,11-15,18-19,21-24,26-27H2,1-10H3,(H,35,36)/t17?,28?,30-,31?,32+/m1/s1.

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

7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid has a molecular weight of 593.05 g/mol, XLogP of 10.68, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid is sourced from PubChem (CID 18636884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).