(4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[[2-[3-(4-fluorophenoxy)propyl]-4-methyl-6-prop-2-enylphenoxy]methyl]oxan-2-one

C41H47FO5Si — CID 131843859

About (4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[[2-[3-(4-fluorophenoxy)propyl]-4-methyl-6-prop-2-enylphenoxy]methyl]oxan-2-one

(4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[[2-[3-(4-fluorophenoxy)propyl]-4-methyl-6-prop-2-enylphenoxy]methyl]oxan-2-one (PubChem CID 131843859) has the molecular formula C41H47FO5Si and a molecular weight of 666.91 g/mol. Its IUPAC name is (4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[[2-[3-(4-fluorophenoxy)propyl]-4-methyl-6-prop-2-enylphenoxy]methyl]oxan-2-one.

Molecular Properties

• Compound Name: (4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[[2-[3-(4-fluorophenoxy)propyl]-4-methyl-6-prop-2-enylphenoxy]methyl]oxan-2-one
• PubChem CID: 131843859
• Molecular Formula: C41H47FO5Si
• Molecular Weight: 666.91 g/mol
• Exact Mass: 666.32
• IUPAC Name: (4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[[2-[3-(4-fluorophenoxy)propyl]-4-methyl-6-prop-2-enylphenoxy]methyl]oxan-2-one
• SMILES: C=CCc1cc(C)cc(CCCOc2ccc(F)cc2)c1OC[C@@H]1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC(=O)O1
• InChI: InChI=1S/C41H47FO5Si/c1-6-14-31-25-30(2)26-32(15-13-24-44-34-22-20-33(42)21-23-34)40(31)45-29-36-27-35(28-39(43)46-36)47-48(41(3,4)5,37-16-9-7-10-17-37)38-18-11-8-12-19-38/h6-12,16-23,25-26,35-36H,1,13-15,24,27-29H2,2-5H3/t35-,36+/m1/s1
• InChIKey: UUZDAQRNNMMICI-XDSPJLLDSA-N
• XLogP: 7.90
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.91
LogP ≤ 5	7.90
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 (4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[[2-[3-(4-fluorophenoxy)propyl]-4-methyl-6-prop-2-enylphenoxy]methyl]oxan-2-one?

The IUPAC name of (4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[[2-[3-(4-fluorophenoxy)propyl]-4-methyl-6-prop-2-enylphenoxy]methyl]oxan-2-one (CID 131843859) is (4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[[2-[3-(4-fluorophenoxy)propyl]-4-methyl-6-prop-2-enylphenoxy]methyl]oxan-2-one.

What is the SMILES notation for (4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[[2-[3-(4-fluorophenoxy)propyl]-4-methyl-6-prop-2-enylphenoxy]methyl]oxan-2-one?

The canonical SMILES for (4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[[2-[3-(4-fluorophenoxy)propyl]-4-methyl-6-prop-2-enylphenoxy]methyl]oxan-2-one is C=CCc1cc(C)cc(CCCOc2ccc(F)cc2)c1OC[C@@H]1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC(=O)O1.

What is the InChIKey of (4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[[2-[3-(4-fluorophenoxy)propyl]-4-methyl-6-prop-2-enylphenoxy]methyl]oxan-2-one?

The InChIKey is UUZDAQRNNMMICI-XDSPJLLDSA-N. The full InChI is InChI=1S/C41H47FO5Si/c1-6-14-31-25-30(2)26-32(15-13-24-44-34-22-20-33(42)21-23-34)40(31)45-29-36-27-35(28-39(43)46-36)47-48(41(3,4)5,37-16-9-7-10-17-37)38-18-11-8-12-19-38/h6-12,16-23,25-26,35-36H,1,13-15,24,27-29H2,2-5H3/t35-,36+/m1/s1.

What are the key properties of (4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[[2-[3-(4-fluorophenoxy)propyl]-4-methyl-6-prop-2-enylphenoxy]methyl]oxan-2-one?

(4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[[2-[3-(4-fluorophenoxy)propyl]-4-methyl-6-prop-2-enylphenoxy]methyl]oxan-2-one has a molecular weight of 666.91 g/mol, XLogP of 7.90, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[[2-[3-(4-fluorophenoxy)propyl]-4-methyl-6-prop-2-enylphenoxy]methyl]oxan-2-one is sourced from PubChem (CID 131843859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).