7-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorooctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid

C31H58F2O6Si — CID 59853180

About 7-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorooctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid

7-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorooctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid (PubChem CID 59853180) has the molecular formula C31H58F2O6Si and a molecular weight of 592.88 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorooctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid.

Molecular Properties

• Compound Name: 7-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorooctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
• PubChem CID: 59853180
• Molecular Formula: C31H58F2O6Si
• Molecular Weight: 592.88 g/mol
• Exact Mass: 592.40
• IUPAC Name: 7-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorooctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
• SMILES: CCCCC(F)(F)C(CC[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]1OC1CCCCO1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C31H58F2O6Si/c1-7-8-20-31(32,33)27(39-40(5,6)30(2,3)4)19-18-24-23(15-11-9-10-12-16-28(35)36)25(34)22-26(24)38-29-17-13-14-21-37-29/h23-27,29,34H,7-22H2,1-6H3,(H,35,36)/t23-,24-,25+,26-,27?,29?/m1/s1
• InChIKey: WDDJIIGHZNOXTO-SZIFXSNDSA-N
• XLogP: 8.32
• TPSA: 85.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.88
LogP ≤ 5	8.32
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'}

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorooctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid?

The IUPAC name of 7-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorooctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid (CID 59853180) is 7-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorooctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid.

What is the SMILES notation for 7-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorooctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid?

The canonical SMILES for 7-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorooctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid is CCCCC(F)(F)C(CC[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]1OC1CCCCO1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 7-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorooctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid?

The InChIKey is WDDJIIGHZNOXTO-SZIFXSNDSA-N. The full InChI is InChI=1S/C31H58F2O6Si/c1-7-8-20-31(32,33)27(39-40(5,6)30(2,3)4)19-18-24-23(15-11-9-10-12-16-28(35)36)25(34)22-26(24)38-29-17-13-14-21-37-29/h23-27,29,34H,7-22H2,1-6H3,(H,35,36)/t23-,24-,25+,26-,27?,29?/m1/s1.

What are the key properties of 7-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorooctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid?

7-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorooctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid has a molecular weight of 592.88 g/mol, XLogP of 8.32, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorooctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid is sourced from PubChem (CID 59853180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).