[(1R,2S)-2-[(E,19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacont-1-enyl]cyclopropyl]methyl butanoate

C53H104O3Si — CID 67233894

About [(1R,2S)-2-[(E,19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacont-1-enyl]cyclopropyl]methyl butanoate

[(1R,2S)-2-[(E,19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacont-1-enyl]cyclopropyl]methyl butanoate (PubChem CID 67233894) has the molecular formula C53H104O3Si and a molecular weight of 817.50 g/mol. Its IUPAC name is [(1R,2S)-2-[(E,19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacont-1-enyl]cyclopropyl]methyl butanoate.

Molecular Properties

• Compound Name: [(1R,2S)-2-[(E,19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacont-1-enyl]cyclopropyl]methyl butanoate
• PubChem CID: 67233894
• Molecular Formula: C53H104O3Si
• Molecular Weight: 817.50 g/mol
• Exact Mass: 816.78
• IUPAC Name: [(1R,2S)-2-[(E,19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacont-1-enyl]cyclopropyl]methyl butanoate
• SMILES: CCCCCCCCCCCCCCCCCC[C@H](C)[C@H](CCCCCCCCCCCCCCCC/C=C/[C@@H]1C[C@H]1COC(=O)CCC)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C53H104O3Si/c1-9-11-12-13-14-15-16-17-18-21-24-27-30-33-36-39-43-48(3)51(56-57(7,8)53(4,5)6)45-41-38-35-32-29-26-23-20-19-22-25-28-31-34-37-40-44-49-46-50(49)47-55-52(54)42-10-2/h40,44,48-51H,9-39,41-43,45-47H2,1-8H3/b44-40+/t48-,49+,50-,51-/m0/s1
• InChIKey: GGFDOBAJSBDXOD-BOPVIISRSA-N
• XLogP: 18.44
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 42
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.50
LogP ≤ 5	18.44
H-Bond Donors ≤ 5	0
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 [(1R,2S)-2-[(E,19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacont-1-enyl]cyclopropyl]methyl butanoate?

The IUPAC name of [(1R,2S)-2-[(E,19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacont-1-enyl]cyclopropyl]methyl butanoate (CID 67233894) is [(1R,2S)-2-[(E,19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacont-1-enyl]cyclopropyl]methyl butanoate.

What is the SMILES notation for [(1R,2S)-2-[(E,19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacont-1-enyl]cyclopropyl]methyl butanoate?

The canonical SMILES for [(1R,2S)-2-[(E,19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacont-1-enyl]cyclopropyl]methyl butanoate is CCCCCCCCCCCCCCCCCC[C@H](C)[C@H](CCCCCCCCCCCCCCCC/C=C/[C@@H]1C[C@H]1COC(=O)CCC)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(1R,2S)-2-[(E,19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacont-1-enyl]cyclopropyl]methyl butanoate?

The InChIKey is GGFDOBAJSBDXOD-BOPVIISRSA-N. The full InChI is InChI=1S/C53H104O3Si/c1-9-11-12-13-14-15-16-17-18-21-24-27-30-33-36-39-43-48(3)51(56-57(7,8)53(4,5)6)45-41-38-35-32-29-26-23-20-19-22-25-28-31-34-37-40-44-49-46-50(49)47-55-52(54)42-10-2/h40,44,48-51H,9-39,41-43,45-47H2,1-8H3/b44-40+/t48-,49+,50-,51-/m0/s1.

What are the key properties of [(1R,2S)-2-[(E,19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacont-1-enyl]cyclopropyl]methyl butanoate?

[(1R,2S)-2-[(E,19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacont-1-enyl]cyclopropyl]methyl butanoate has a molecular weight of 817.50 g/mol, XLogP of 18.44, 42 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-2-[(E,19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacont-1-enyl]cyclopropyl]methyl butanoate is sourced from PubChem (CID 67233894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).