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

C27H46O4Si — CID 54202282

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

2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexyl-7-[(1R)-5-hydroxy-2-propylcyclopent-2-en-1-yl]hepta-3,4-dienoic acid (PubChem CID 54202282) has the molecular formula C27H46O4Si and a molecular weight of 462.75 g/mol. Its IUPAC name is 2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexyl-7-[(1R)-5-hydroxy-2-propylcyclopent-2-en-1-yl]hepta-3,4-dienoic acid.

Molecular Properties

• Compound Name: 2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexyl-7-[(1R)-5-hydroxy-2-propylcyclopent-2-en-1-yl]hepta-3,4-dienoic acid
• PubChem CID: 54202282
• Molecular Formula: C27H46O4Si
• Molecular Weight: 462.75 g/mol
• Exact Mass: 462.32
• IUPAC Name: 2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexyl-7-[(1R)-5-hydroxy-2-propylcyclopent-2-en-1-yl]hepta-3,4-dienoic acid
• SMILES: CCCC1=CCC(O)[C@@H]1CCC=C=CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)C1CCCCC1
• InChI: InChI=1S/C27H46O4Si/c1-7-14-21-18-19-24(28)23(21)17-12-9-13-20-27(25(29)30,22-15-10-8-11-16-22)31-32(5,6)26(2,3)4/h9,18,20,22-24,28H,7-8,10-12,14-17,19H2,1-6H3,(H,29,30)/t13?,23-,24?,27?/m1/s1
• InChIKey: PQCDROIMWUZPHW-FJKNGGFKSA-N
• XLogP: 7.01
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.75
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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-2-cyclohexyl-7-[(1R)-5-hydroxy-2-propylcyclopent-2-en-1-yl]hepta-3,4-dienoic acid?

The IUPAC name of 2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexyl-7-[(1R)-5-hydroxy-2-propylcyclopent-2-en-1-yl]hepta-3,4-dienoic acid (CID 54202282) is 2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexyl-7-[(1R)-5-hydroxy-2-propylcyclopent-2-en-1-yl]hepta-3,4-dienoic acid.

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

The canonical SMILES for 2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexyl-7-[(1R)-5-hydroxy-2-propylcyclopent-2-en-1-yl]hepta-3,4-dienoic acid is CCCC1=CCC(O)[C@@H]1CCC=C=CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)C1CCCCC1.

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

The InChIKey is PQCDROIMWUZPHW-FJKNGGFKSA-N. The full InChI is InChI=1S/C27H46O4Si/c1-7-14-21-18-19-24(28)23(21)17-12-9-13-20-27(25(29)30,22-15-10-8-11-16-22)31-32(5,6)26(2,3)4/h9,18,20,22-24,28H,7-8,10-12,14-17,19H2,1-6H3,(H,29,30)/t13?,23-,24?,27?/m1/s1.

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

2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexyl-7-[(1R)-5-hydroxy-2-propylcyclopent-2-en-1-yl]hepta-3,4-dienoic acid has a molecular weight of 462.75 g/mol, XLogP of 7.01, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexyl-7-[(1R)-5-hydroxy-2-propylcyclopent-2-en-1-yl]hepta-3,4-dienoic acid is sourced from PubChem (CID 54202282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).