(E,5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethyl)-7-(2-trimethylsilylethoxymethoxy)-1-tri(propan-2-yl)silyloxynon-2-en-5-ol

C38H74O6Si3 — CID 25105533

About (E,5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethyl)-7-(2-trimethylsilylethoxymethoxy)-1-tri(propan-2-yl)silyloxynon-2-en-5-ol

(E,5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethyl)-7-(2-trimethylsilylethoxymethoxy)-1-tri(propan-2-yl)silyloxynon-2-en-5-ol (PubChem CID 25105533) has the molecular formula C38H74O6Si3 and a molecular weight of 711.26 g/mol. Its IUPAC name is (E,5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethyl)-7-(2-trimethylsilylethoxymethoxy)-1-tri(propan-2-yl)silyloxynon-2-en-5-ol.

Molecular Properties

• Compound Name: (E,5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethyl)-7-(2-trimethylsilylethoxymethoxy)-1-tri(propan-2-yl)silyloxynon-2-en-5-ol
• PubChem CID: 25105533
• Molecular Formula: C38H74O6Si3
• Molecular Weight: 711.26 g/mol
• Exact Mass: 710.48
• IUPAC Name: (E,5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethyl)-7-(2-trimethylsilylethoxymethoxy)-1-tri(propan-2-yl)silyloxynon-2-en-5-ol
• SMILES: CC(C)[Si](OC/C=C(/COCc1ccccc1)C[C@H](O)C[C@@H](OCOCC[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C38H74O6Si3/c1-30(2)47(31(3)4,32(5)6)43-22-21-35(28-41-27-34-19-17-16-18-20-34)25-36(39)26-37(42-29-40-23-24-45(11,12)13)33(7)44-46(14,15)38(8,9)10/h16-21,30-33,36-37,39H,22-29H2,1-15H3/b35-21+/t33-,36+,37-/m1/s1
• InChIKey: OWWOMDGVDNFWIO-QTBJRLOBSA-N
• XLogP: 10.57
• TPSA: 66.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 23
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.26
LogP ≤ 5	10.57
H-Bond Donors ≤ 5	1
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)-1-tri(propan-2-yl)silyloxynon-2-en-5-ol?

The IUPAC name of (E,5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethyl)-7-(2-trimethylsilylethoxymethoxy)-1-tri(propan-2-yl)silyloxynon-2-en-5-ol (CID 25105533) is (E,5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethyl)-7-(2-trimethylsilylethoxymethoxy)-1-tri(propan-2-yl)silyloxynon-2-en-5-ol.

What is the SMILES notation for (E,5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethyl)-7-(2-trimethylsilylethoxymethoxy)-1-tri(propan-2-yl)silyloxynon-2-en-5-ol?

The canonical SMILES for (E,5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethyl)-7-(2-trimethylsilylethoxymethoxy)-1-tri(propan-2-yl)silyloxynon-2-en-5-ol is CC(C)[Si](OC/C=C(/COCc1ccccc1)C[C@H](O)C[C@@H](OCOCC[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)(C(C)C)C(C)C.

What is the InChIKey of (E,5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethyl)-7-(2-trimethylsilylethoxymethoxy)-1-tri(propan-2-yl)silyloxynon-2-en-5-ol?

The InChIKey is OWWOMDGVDNFWIO-QTBJRLOBSA-N. The full InChI is InChI=1S/C38H74O6Si3/c1-30(2)47(31(3)4,32(5)6)43-22-21-35(28-41-27-34-19-17-16-18-20-34)25-36(39)26-37(42-29-40-23-24-45(11,12)13)33(7)44-46(14,15)38(8,9)10/h16-21,30-33,36-37,39H,22-29H2,1-15H3/b35-21+/t33-,36+,37-/m1/s1.

What are the key properties of (E,5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethyl)-7-(2-trimethylsilylethoxymethoxy)-1-tri(propan-2-yl)silyloxynon-2-en-5-ol?

(E,5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethyl)-7-(2-trimethylsilylethoxymethoxy)-1-tri(propan-2-yl)silyloxynon-2-en-5-ol has a molecular weight of 711.26 g/mol, XLogP of 10.57, 23 rotatable bonds, 1 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)-1-tri(propan-2-yl)silyloxynon-2-en-5-ol is sourced from PubChem (CID 25105533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).