7-[(1R,2R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid

C31H58O6Si — CID 57220589

About 7-[(1R,2R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid

7-[(1R,2R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid (PubChem CID 57220589) has the molecular formula C31H58O6Si and a molecular weight of 554.89 g/mol. Its IUPAC name is 7-[(1R,2R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid.

Molecular Properties

• Compound Name: 7-[(1R,2R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
• PubChem CID: 57220589
• Molecular Formula: C31H58O6Si
• Molecular Weight: 554.89 g/mol
• Exact Mass: 554.40
• IUPAC Name: 7-[(1R,2R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
• SMILES: CCCCC[C@H](CC[C@H]1C(OC2CCCCO2)C[C@H](O)[C@@H]1CC=CCCCC(=O)O)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C31H58O6Si/c1-7-8-11-16-24(37-38(5,6)31(2,3)4)20-21-26-25(17-12-9-10-13-18-29(33)34)27(32)23-28(26)36-30-19-14-15-22-35-30/h9,12,24-28,30,32H,7-8,10-11,13-23H2,1-6H3,(H,33,34)/t24-,25-,26-,27+,28?,30?/m1/s1
• InChIKey: MASOJTBUAOYKAL-AKLHIZQOSA-N
• XLogP: 7.85
• TPSA: 85.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.89
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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,2R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?

The IUPAC name of 7-[(1R,2R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid (CID 57220589) is 7-[(1R,2R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid.

What is the SMILES notation for 7-[(1R,2R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?

The canonical SMILES for 7-[(1R,2R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid is CCCCC[C@H](CC[C@H]1C(OC2CCCCO2)C[C@H](O)[C@@H]1CC=CCCCC(=O)O)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 7-[(1R,2R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?

The InChIKey is MASOJTBUAOYKAL-AKLHIZQOSA-N. The full InChI is InChI=1S/C31H58O6Si/c1-7-8-11-16-24(37-38(5,6)31(2,3)4)20-21-26-25(17-12-9-10-13-18-29(33)34)27(32)23-28(26)36-30-19-14-15-22-35-30/h9,12,24-28,30,32H,7-8,10-11,13-23H2,1-6H3,(H,33,34)/t24-,25-,26-,27+,28?,30?/m1/s1.

What are the key properties of 7-[(1R,2R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?

7-[(1R,2R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid has a molecular weight of 554.89 g/mol, XLogP of 7.85, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R,2R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 57220589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).