(E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E,6S)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoic acid

C28H54O5Si2 — CID 11341487

About (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E,6S)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoic acid

(E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E,6S)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoic acid (PubChem CID 11341487) has the molecular formula C28H54O5Si2 and a molecular weight of 526.91 g/mol. Its IUPAC name is (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E,6S)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoic acid.

Molecular Properties

• Compound Name: (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E,6S)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoic acid
• PubChem CID: 11341487
• Molecular Formula: C28H54O5Si2
• Molecular Weight: 526.91 g/mol
• Exact Mass: 526.35
• IUPAC Name: (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E,6S)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoic acid
• SMILES: C[C@H](O)CCC/C=C/[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@@H](/C=C/C(=O)O)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C28H54O5Si2/c1-21(29)15-13-12-14-16-22-19-23(32-34(8,9)27(2,3)4)20-24(22)25(17-18-26(30)31)33-35(10,11)28(5,6)7/h14,16-18,21-25,29H,12-13,15,19-20H2,1-11H3,(H,30,31)/b16-14+,18-17+/t21-,22+,23-,24+,25+/m0/s1
• InChIKey: VAPQBEGBACSEJA-ZUVJBVEQSA-N
• XLogP: 7.54
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.91
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E,6S)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoic acid?

The IUPAC name of (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E,6S)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoic acid (CID 11341487) is (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E,6S)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoic acid.

What is the SMILES notation for (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E,6S)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoic acid?

The canonical SMILES for (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E,6S)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoic acid is C[C@H](O)CCC/C=C/[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@@H](/C=C/C(=O)O)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E,6S)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoic acid?

The InChIKey is VAPQBEGBACSEJA-ZUVJBVEQSA-N. The full InChI is InChI=1S/C28H54O5Si2/c1-21(29)15-13-12-14-16-22-19-23(32-34(8,9)27(2,3)4)20-24(22)25(17-18-26(30)31)33-35(10,11)28(5,6)7/h14,16-18,21-25,29H,12-13,15,19-20H2,1-11H3,(H,30,31)/b16-14+,18-17+/t21-,22+,23-,24+,25+/m0/s1.

What are the key properties of (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E,6S)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoic acid?

(E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E,6S)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoic acid has a molecular weight of 526.91 g/mol, XLogP of 7.54, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E,6S)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoic acid is sourced from PubChem (CID 11341487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).