(3R,4S)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexylethyl]-3-hexyl-3-trimethylsilyloxetan-2-one

C26H52O3Si2 — CID 10504502

About (3R,4S)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexylethyl]-3-hexyl-3-trimethylsilyloxetan-2-one

(3R,4S)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexylethyl]-3-hexyl-3-trimethylsilyloxetan-2-one (PubChem CID 10504502) has the molecular formula C26H52O3Si2 and a molecular weight of 468.87 g/mol. Its IUPAC name is (3R,4S)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexylethyl]-3-hexyl-3-trimethylsilyloxetan-2-one.

Molecular Properties

• Compound Name: (3R,4S)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexylethyl]-3-hexyl-3-trimethylsilyloxetan-2-one
• PubChem CID: 10504502
• Molecular Formula: C26H52O3Si2
• Molecular Weight: 468.87 g/mol
• Exact Mass: 468.35
• IUPAC Name: (3R,4S)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexylethyl]-3-hexyl-3-trimethylsilyloxetan-2-one
• SMILES: CCCCCC[C@]1([Si](C)(C)C)C(=O)O[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C1CCCCC1
• InChI: InChI=1S/C26H52O3Si2/c1-10-11-12-16-19-26(30(5,6)7)23(28-24(26)27)20-22(21-17-14-13-15-18-21)29-31(8,9)25(2,3)4/h21-23H,10-20H2,1-9H3/t22-,23-,26+/m0/s1
• InChIKey: UFPNUYIFJYMMKH-JCYRPKCISA-N
• XLogP: 8.32
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.87
LogP ≤ 5	8.32
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': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexylethyl]-3-hexyl-3-trimethylsilyloxetan-2-one?

The IUPAC name of (3R,4S)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexylethyl]-3-hexyl-3-trimethylsilyloxetan-2-one (CID 10504502) is (3R,4S)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexylethyl]-3-hexyl-3-trimethylsilyloxetan-2-one.

What is the SMILES notation for (3R,4S)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexylethyl]-3-hexyl-3-trimethylsilyloxetan-2-one?

The canonical SMILES for (3R,4S)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexylethyl]-3-hexyl-3-trimethylsilyloxetan-2-one is CCCCCC[C@]1([Si](C)(C)C)C(=O)O[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C1CCCCC1.

What is the InChIKey of (3R,4S)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexylethyl]-3-hexyl-3-trimethylsilyloxetan-2-one?

The InChIKey is UFPNUYIFJYMMKH-JCYRPKCISA-N. The full InChI is InChI=1S/C26H52O3Si2/c1-10-11-12-16-19-26(30(5,6)7)23(28-24(26)27)20-22(21-17-14-13-15-18-21)29-31(8,9)25(2,3)4/h21-23H,10-20H2,1-9H3/t22-,23-,26+/m0/s1.

What are the key properties of (3R,4S)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexylethyl]-3-hexyl-3-trimethylsilyloxetan-2-one?

(3R,4S)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexylethyl]-3-hexyl-3-trimethylsilyloxetan-2-one has a molecular weight of 468.87 g/mol, XLogP of 8.32, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexylethyl]-3-hexyl-3-trimethylsilyloxetan-2-one is sourced from PubChem (CID 10504502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).