methyl 7-[(1R,2R,3R)-5-oxo-3-triethylsilyloxy-2-[(E,3S)-3-triethylsilyloxyoct-1-enyl]cyclopentyl]heptanoate

C33H64O5Si2 — CID 142487381

About methyl 7-[(1R,2R,3R)-5-oxo-3-triethylsilyloxy-2-[(E,3S)-3-triethylsilyloxyoct-1-enyl]cyclopentyl]heptanoate

methyl 7-[(1R,2R,3R)-5-oxo-3-triethylsilyloxy-2-[(E,3S)-3-triethylsilyloxyoct-1-enyl]cyclopentyl]heptanoate (PubChem CID 142487381) has the molecular formula C33H64O5Si2 and a molecular weight of 597.04 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R)-5-oxo-3-triethylsilyloxy-2-[(E,3S)-3-triethylsilyloxyoct-1-enyl]cyclopentyl]heptanoate.

Molecular Properties

• Compound Name: methyl 7-[(1R,2R,3R)-5-oxo-3-triethylsilyloxy-2-[(E,3S)-3-triethylsilyloxyoct-1-enyl]cyclopentyl]heptanoate
• PubChem CID: 142487381
• Molecular Formula: C33H64O5Si2
• Molecular Weight: 597.04 g/mol
• Exact Mass: 596.43
• IUPAC Name: methyl 7-[(1R,2R,3R)-5-oxo-3-triethylsilyloxy-2-[(E,3S)-3-triethylsilyloxyoct-1-enyl]cyclopentyl]heptanoate
• SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@H](O[Si](CC)(CC)CC)CC(=O)[C@@H]1CCCCCCC(=O)OC)O[Si](CC)(CC)CC
• InChI: InChI=1S/C33H64O5Si2/c1-9-16-19-22-28(37-39(10-2,11-3)12-4)25-26-30-29(23-20-17-18-21-24-33(35)36-8)31(34)27-32(30)38-40(13-5,14-6)15-7/h25-26,28-30,32H,9-24,27H2,1-8H3/b26-25+/t28-,29+,30+,32+/m0/s1
• InChIKey: MXMLPQCTIRYPCZ-VDGPNCTHSA-N
• XLogP: 9.62
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 23
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.04
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	0
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 methyl 7-[(1R,2R,3R)-5-oxo-3-triethylsilyloxy-2-[(E,3S)-3-triethylsilyloxyoct-1-enyl]cyclopentyl]heptanoate?

The IUPAC name of methyl 7-[(1R,2R,3R)-5-oxo-3-triethylsilyloxy-2-[(E,3S)-3-triethylsilyloxyoct-1-enyl]cyclopentyl]heptanoate (CID 142487381) is methyl 7-[(1R,2R,3R)-5-oxo-3-triethylsilyloxy-2-[(E,3S)-3-triethylsilyloxyoct-1-enyl]cyclopentyl]heptanoate.

What is the SMILES notation for methyl 7-[(1R,2R,3R)-5-oxo-3-triethylsilyloxy-2-[(E,3S)-3-triethylsilyloxyoct-1-enyl]cyclopentyl]heptanoate?

The canonical SMILES for methyl 7-[(1R,2R,3R)-5-oxo-3-triethylsilyloxy-2-[(E,3S)-3-triethylsilyloxyoct-1-enyl]cyclopentyl]heptanoate is CCCCC[C@@H](/C=C/[C@H]1[C@H](O[Si](CC)(CC)CC)CC(=O)[C@@H]1CCCCCCC(=O)OC)O[Si](CC)(CC)CC.

What is the InChIKey of methyl 7-[(1R,2R,3R)-5-oxo-3-triethylsilyloxy-2-[(E,3S)-3-triethylsilyloxyoct-1-enyl]cyclopentyl]heptanoate?

The InChIKey is MXMLPQCTIRYPCZ-VDGPNCTHSA-N. The full InChI is InChI=1S/C33H64O5Si2/c1-9-16-19-22-28(37-39(10-2,11-3)12-4)25-26-30-29(23-20-17-18-21-24-33(35)36-8)31(34)27-32(30)38-40(13-5,14-6)15-7/h25-26,28-30,32H,9-24,27H2,1-8H3/b26-25+/t28-,29+,30+,32+/m0/s1.

What are the key properties of methyl 7-[(1R,2R,3R)-5-oxo-3-triethylsilyloxy-2-[(E,3S)-3-triethylsilyloxyoct-1-enyl]cyclopentyl]heptanoate?

methyl 7-[(1R,2R,3R)-5-oxo-3-triethylsilyloxy-2-[(E,3S)-3-triethylsilyloxyoct-1-enyl]cyclopentyl]heptanoate has a molecular weight of 597.04 g/mol, XLogP of 9.62, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[(1R,2R,3R)-5-oxo-3-triethylsilyloxy-2-[(E,3S)-3-triethylsilyloxyoct-1-enyl]cyclopentyl]heptanoate is sourced from PubChem (CID 142487381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).