(7R)-7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]cyclopentyl]-7-fluorohept-5-enoic acid

C32H63FO4Si2 — CID 57043936

About (7R)-7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]cyclopentyl]-7-fluorohept-5-enoic acid

(7R)-7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]cyclopentyl]-7-fluorohept-5-enoic acid (PubChem CID 57043936) has the molecular formula C32H63FO4Si2 and a molecular weight of 587.02 g/mol. Its IUPAC name is (7R)-7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]cyclopentyl]-7-fluorohept-5-enoic acid.

Molecular Properties

• Compound Name: (7R)-7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]cyclopentyl]-7-fluorohept-5-enoic acid
• PubChem CID: 57043936
• Molecular Formula: C32H63FO4Si2
• Molecular Weight: 587.02 g/mol
• Exact Mass: 586.42
• IUPAC Name: (7R)-7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]cyclopentyl]-7-fluorohept-5-enoic acid
• SMILES: CCCCC[C@@H](CC[C@@H]1[C@@H]([C@H](F)C=CCCCC(=O)O)CC[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C32H63FO4Si2/c1-12-13-15-18-25(36-38(8,9)31(2,3)4)21-22-27-26(28(33)19-16-14-17-20-30(34)35)23-24-29(27)37-39(10,11)32(5,6)7/h16,19,25-29H,12-15,17-18,20-24H2,1-11H3,(H,34,35)/t25-,26-,27+,28+,29+/m0/s1
• InChIKey: QJDLPDCPTJJIAF-MUPNWXRXSA-N
• XLogP: 10.30
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.02
LogP ≤ 5	10.30
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 (7R)-7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]cyclopentyl]-7-fluorohept-5-enoic acid?

The IUPAC name of (7R)-7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]cyclopentyl]-7-fluorohept-5-enoic acid (CID 57043936) is (7R)-7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]cyclopentyl]-7-fluorohept-5-enoic acid.

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

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

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

The InChIKey is QJDLPDCPTJJIAF-MUPNWXRXSA-N. The full InChI is InChI=1S/C32H63FO4Si2/c1-12-13-15-18-25(36-38(8,9)31(2,3)4)21-22-27-26(28(33)19-16-14-17-20-30(34)35)23-24-29(27)37-39(10,11)32(5,6)7/h16,19,25-29H,12-15,17-18,20-24H2,1-11H3,(H,34,35)/t25-,26-,27+,28+,29+/m0/s1.

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

(7R)-7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]cyclopentyl]-7-fluorohept-5-enoic acid has a molecular weight of 587.02 g/mol, XLogP of 10.30, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]cyclopentyl]-7-fluorohept-5-enoic acid is sourced from PubChem (CID 57043936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).