(E,5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethyl)-7-(2-trimethylsilylethoxymethoxy)non-2-ene-1,5-diol

C29H54O6Si2 — CID 25105532

About (E,5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethyl)-7-(2-trimethylsilylethoxymethoxy)non-2-ene-1,5-diol

(E,5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethyl)-7-(2-trimethylsilylethoxymethoxy)non-2-ene-1,5-diol (PubChem CID 25105532) has the molecular formula C29H54O6Si2 and a molecular weight of 554.92 g/mol. Its IUPAC name is (E,5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethyl)-7-(2-trimethylsilylethoxymethoxy)non-2-ene-1,5-diol.

Molecular Properties

• Compound Name: (E,5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethyl)-7-(2-trimethylsilylethoxymethoxy)non-2-ene-1,5-diol
• PubChem CID: 25105532
• Molecular Formula: C29H54O6Si2
• Molecular Weight: 554.92 g/mol
• Exact Mass: 554.35
• IUPAC Name: (E,5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethyl)-7-(2-trimethylsilylethoxymethoxy)non-2-ene-1,5-diol
• SMILES: C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C[C@@H](O)C/C(=C\CO)COCc1ccccc1)OCOCC[Si](C)(C)C
• InChI: InChI=1S/C29H54O6Si2/c1-24(35-37(8,9)29(2,3)4)28(34-23-32-17-18-36(5,6)7)20-27(31)19-26(15-16-30)22-33-21-25-13-11-10-12-14-25/h10-15,24,27-28,30-31H,16-23H2,1-9H3/b26-15+/t24-,27+,28-/m1/s1
• InChIKey: PTSDKJGCCAIUDL-CZKICUKDSA-N
• XLogP: 6.37
• TPSA: 77.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.92
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethyl)-7-(2-trimethylsilylethoxymethoxy)non-2-ene-1,5-diol?

The IUPAC name of (E,5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethyl)-7-(2-trimethylsilylethoxymethoxy)non-2-ene-1,5-diol (CID 25105532) is (E,5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethyl)-7-(2-trimethylsilylethoxymethoxy)non-2-ene-1,5-diol.

What is the SMILES notation for (E,5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethyl)-7-(2-trimethylsilylethoxymethoxy)non-2-ene-1,5-diol?

The canonical SMILES for (E,5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethyl)-7-(2-trimethylsilylethoxymethoxy)non-2-ene-1,5-diol is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C[C@@H](O)C/C(=C\CO)COCc1ccccc1)OCOCC[Si](C)(C)C.

What is the InChIKey of (E,5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethyl)-7-(2-trimethylsilylethoxymethoxy)non-2-ene-1,5-diol?

The InChIKey is PTSDKJGCCAIUDL-CZKICUKDSA-N. The full InChI is InChI=1S/C29H54O6Si2/c1-24(35-37(8,9)29(2,3)4)28(34-23-32-17-18-36(5,6)7)20-27(31)19-26(15-16-30)22-33-21-25-13-11-10-12-14-25/h10-15,24,27-28,30-31H,16-23H2,1-9H3/b26-15+/t24-,27+,28-/m1/s1.

What are the key properties of (E,5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethyl)-7-(2-trimethylsilylethoxymethoxy)non-2-ene-1,5-diol?

(E,5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethyl)-7-(2-trimethylsilylethoxymethoxy)non-2-ene-1,5-diol has a molecular weight of 554.92 g/mol, XLogP of 6.37, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E,5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethyl)-7-(2-trimethylsilylethoxymethoxy)non-2-ene-1,5-diol is sourced from PubChem (CID 25105532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).