methyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhexanoate

C23H35F3O6Si — CID 164888891

About methyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhexanoate

methyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhexanoate (PubChem CID 164888891) has the molecular formula C23H35F3O6Si and a molecular weight of 492.61 g/mol. Its IUPAC name is methyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhexanoate.

Molecular Properties

• Compound Name: methyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhexanoate
• PubChem CID: 164888891
• Molecular Formula: C23H35F3O6Si
• Molecular Weight: 492.61 g/mol
• Exact Mass: 492.22
• IUPAC Name: methyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhexanoate
• SMILES: COC(=O)C[C@H](C[C@H](C)O[Si](C)(C)C(C)(C)C)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C23H35F3O6Si/c1-16(32-33(7,8)21(2,3)4)14-18(15-19(27)29-5)31-20(28)22(30-6,23(24,25)26)17-12-10-9-11-13-17/h9-13,16,18H,14-15H2,1-8H3/t16-,18-,22-/m0/s1
• InChIKey: GQPXECIJKJDGNX-ZJBJCVSYSA-N
• XLogP: 5.37
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.61
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhexanoate?

The IUPAC name of methyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhexanoate (CID 164888891) is methyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhexanoate.

What is the SMILES notation for methyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhexanoate?

The canonical SMILES for methyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhexanoate is COC(=O)C[C@H](C[C@H](C)O[Si](C)(C)C(C)(C)C)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F.

What is the InChIKey of methyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhexanoate?

The InChIKey is GQPXECIJKJDGNX-ZJBJCVSYSA-N. The full InChI is InChI=1S/C23H35F3O6Si/c1-16(32-33(7,8)21(2,3)4)14-18(15-19(27)29-5)31-20(28)22(30-6,23(24,25)26)17-12-10-9-11-13-17/h9-13,16,18H,14-15H2,1-8H3/t16-,18-,22-/m0/s1.

What are the key properties of methyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhexanoate?

methyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhexanoate has a molecular weight of 492.61 g/mol, XLogP of 5.37, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhexanoate is sourced from PubChem (CID 164888891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).