7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]heptanoic acid

C28H52O4Si — CID 18636790

About 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]heptanoic acid

7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]heptanoic acid (PubChem CID 18636790) has the molecular formula C28H52O4Si and a molecular weight of 480.81 g/mol. Its IUPAC name is 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]heptanoic acid.

Molecular Properties

• Compound Name: 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]heptanoic acid
• PubChem CID: 18636790
• Molecular Formula: C28H52O4Si
• Molecular Weight: 480.81 g/mol
• Exact Mass: 480.36
• IUPAC Name: 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]heptanoic acid
• SMILES: CC(C)(C)[Si](C)(C)OC(CCC1=CC[C@H](O)[C@]1(C)CCCCCCC(=O)O)C1CCCCC1
• InChI: InChI=1S/C28H52O4Si/c1-27(2,3)33(5,6)32-24(22-14-10-9-11-15-22)19-17-23-18-20-25(29)28(23,4)21-13-8-7-12-16-26(30)31/h18,22,24-25,29H,7-17,19-21H2,1-6H3,(H,30,31)/t24?,25-,28+/m0/s1
• InChIKey: YVXXMVAEBLWWTH-WYBMKQAMSA-N
• XLogP: 7.86
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.81
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	2
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-3-cyclohexylpropyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]heptanoic acid?

The IUPAC name of 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]heptanoic acid (CID 18636790) is 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]heptanoic acid.

What is the SMILES notation for 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]heptanoic acid?

The canonical SMILES for 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]heptanoic acid is CC(C)(C)[Si](C)(C)OC(CCC1=CC[C@H](O)[C@]1(C)CCCCCCC(=O)O)C1CCCCC1.

What is the InChIKey of 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]heptanoic acid?

The InChIKey is YVXXMVAEBLWWTH-WYBMKQAMSA-N. The full InChI is InChI=1S/C28H52O4Si/c1-27(2,3)33(5,6)32-24(22-14-10-9-11-15-22)19-17-23-18-20-25(29)28(23,4)21-13-8-7-12-16-26(30)31/h18,22,24-25,29H,7-17,19-21H2,1-6H3,(H,30,31)/t24?,25-,28+/m0/s1.

What are the key properties of 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]heptanoic acid?

7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]heptanoic acid has a molecular weight of 480.81 g/mol, XLogP of 7.86, 13 rotatable bonds, 2 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-3-cyclohexylpropyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]heptanoic acid is sourced from PubChem (CID 18636790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).