ethyl (E,6R)-6-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]-6-hydroxyhex-2-enoate

C29H56O5Si — CID 10994849

About ethyl (E,6R)-6-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]-6-hydroxyhex-2-enoate

ethyl (E,6R)-6-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]-6-hydroxyhex-2-enoate (PubChem CID 10994849) has the molecular formula C29H56O5Si and a molecular weight of 512.85 g/mol. Its IUPAC name is ethyl (E,6R)-6-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]-6-hydroxyhex-2-enoate.

Molecular Properties

• Compound Name: ethyl (E,6R)-6-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]-6-hydroxyhex-2-enoate
• PubChem CID: 10994849
• Molecular Formula: C29H56O5Si
• Molecular Weight: 512.85 g/mol
• Exact Mass: 512.39
• IUPAC Name: ethyl (E,6R)-6-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]-6-hydroxyhex-2-enoate
• SMILES: CCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]([C@H](O)CC/C=C/C(=O)OCC)O1
• InChI: InChI=1S/C29H56O5Si/c1-8-10-11-12-13-14-15-16-20-27(34-35(6,7)29(3,4)5)26-23-22-25(33-26)24(30)19-17-18-21-28(31)32-9-2/h18,21,24-27,30H,8-17,19-20,22-23H2,1-7H3/b21-18+/t24-,25-,26-,27-/m1/s1
• InChIKey: YYPQBQLVXPVGLN-PGSBPHPFSA-N
• XLogP: 7.72
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.85
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	1
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E,6R)-6-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]-6-hydroxyhex-2-enoate?

The IUPAC name of ethyl (E,6R)-6-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]-6-hydroxyhex-2-enoate (CID 10994849) is ethyl (E,6R)-6-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]-6-hydroxyhex-2-enoate.

What is the SMILES notation for ethyl (E,6R)-6-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]-6-hydroxyhex-2-enoate?

The canonical SMILES for ethyl (E,6R)-6-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]-6-hydroxyhex-2-enoate is CCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]([C@H](O)CC/C=C/C(=O)OCC)O1.

What is the InChIKey of ethyl (E,6R)-6-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]-6-hydroxyhex-2-enoate?

The InChIKey is YYPQBQLVXPVGLN-PGSBPHPFSA-N. The full InChI is InChI=1S/C29H56O5Si/c1-8-10-11-12-13-14-15-16-20-27(34-35(6,7)29(3,4)5)26-23-22-25(33-26)24(30)19-17-18-21-28(31)32-9-2/h18,21,24-27,30H,8-17,19-20,22-23H2,1-7H3/b21-18+/t24-,25-,26-,27-/m1/s1.

What are the key properties of ethyl (E,6R)-6-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]-6-hydroxyhex-2-enoate?

ethyl (E,6R)-6-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]-6-hydroxyhex-2-enoate has a molecular weight of 512.85 g/mol, XLogP of 7.72, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,6R)-6-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]-6-hydroxyhex-2-enoate is sourced from PubChem (CID 10994849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).