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

C28H48O4Si — CID 18636869

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

7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid (PubChem CID 18636869) has the molecular formula C28H48O4Si and a molecular weight of 476.77 g/mol. Its IUPAC name is 7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid.

Molecular Properties

• Compound Name: 7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid
• PubChem CID: 18636869
• Molecular Formula: C28H48O4Si
• Molecular Weight: 476.77 g/mol
• Exact Mass: 476.33
• IUPAC Name: 7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid
• SMILES: CCCCCC(C)C(CCC1=CCC(=O)[C@@H]1CCC=C=CCC(=O)O)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C28H48O4Si/c1-8-9-12-15-22(2)26(32-33(6,7)28(3,4)5)21-19-23-18-20-25(29)24(23)16-13-10-11-14-17-27(30)31/h10,14,18,22,24,26H,8-9,12-13,15-17,19-21H2,1-7H3,(H,30,31)/t11?,22?,24-,26?/m1/s1
• InChIKey: AAVRECAFXWOGBZ-LMHIHUALSA-N
• XLogP: 7.86
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.77
LogP ≤ 5	7.86
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)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid?

The IUPAC name of 7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid (CID 18636869) is 7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid.

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

The canonical SMILES for 7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid is CCCCCC(C)C(CCC1=CCC(=O)[C@@H]1CCC=C=CCC(=O)O)O[Si](C)(C)C(C)(C)C.

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

The InChIKey is AAVRECAFXWOGBZ-LMHIHUALSA-N. The full InChI is InChI=1S/C28H48O4Si/c1-8-9-12-15-22(2)26(32-33(6,7)28(3,4)5)21-19-23-18-20-25(29)24(23)16-13-10-11-14-17-27(30)31/h10,14,18,22,24,26H,8-9,12-13,15-17,19-21H2,1-7H3,(H,30,31)/t11?,22?,24-,26?/m1/s1.

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

7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid has a molecular weight of 476.77 g/mol, XLogP of 7.86, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid is sourced from PubChem (CID 18636869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).