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

C53H106O3Si — CID 66909891

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

[(1R,2S)-2-[(19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacontyl]cyclopropyl]methyl butanoate (PubChem CID 66909891) has the molecular formula C53H106O3Si and a molecular weight of 819.51 g/mol. Its IUPAC name is [(1R,2S)-2-[(19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacontyl]cyclopropyl]methyl butanoate.

Molecular Properties

• Compound Name: [(1R,2S)-2-[(19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacontyl]cyclopropyl]methyl butanoate
• PubChem CID: 66909891
• Molecular Formula: C53H106O3Si
• Molecular Weight: 819.51 g/mol
• Exact Mass: 818.79
• IUPAC Name: [(1R,2S)-2-[(19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacontyl]cyclopropyl]methyl butanoate
• SMILES: CCCCCCCCCCCCCCCCCC[C@H](C)[C@H](CCCCCCCCCCCCCCCCCC[C@H]1C[C@H]1COC(=O)CCC)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C53H106O3Si/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/h48-51H,9-47H2,1-8H3/t48-,49-,50-,51-/m0/s1
• InChIKey: FBSKKNJZVOXTIK-KBQHETQHSA-N
• XLogP: 18.67
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 43
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.51
LogP ≤ 5	18.67
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'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[(19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacontyl]cyclopropyl]methyl butanoate?

The IUPAC name of [(1R,2S)-2-[(19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacontyl]cyclopropyl]methyl butanoate (CID 66909891) is [(1R,2S)-2-[(19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacontyl]cyclopropyl]methyl butanoate.

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

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

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

The InChIKey is FBSKKNJZVOXTIK-KBQHETQHSA-N. The full InChI is InChI=1S/C53H106O3Si/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/h48-51H,9-47H2,1-8H3/t48-,49-,50-,51-/m0/s1.

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

[(1R,2S)-2-[(19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacontyl]cyclopropyl]methyl butanoate has a molecular weight of 819.51 g/mol, XLogP of 18.67, 43 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-2-[(19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacontyl]cyclopropyl]methyl butanoate is sourced from PubChem (CID 66909891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).