ethyl (4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-hydroxypent-4-enoyl]-2,5,11-trimethyldodeca-4,6,10-trienoate

C28H48O5Si — CID 10028638

About ethyl (4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-hydroxypent-4-enoyl]-2,5,11-trimethyldodeca-4,6,10-trienoate

ethyl (4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-hydroxypent-4-enoyl]-2,5,11-trimethyldodeca-4,6,10-trienoate (PubChem CID 10028638) has the molecular formula C28H48O5Si and a molecular weight of 492.77 g/mol. Its IUPAC name is ethyl (4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-hydroxypent-4-enoyl]-2,5,11-trimethyldodeca-4,6,10-trienoate.

Molecular Properties

• Compound Name: ethyl (4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-hydroxypent-4-enoyl]-2,5,11-trimethyldodeca-4,6,10-trienoate
• PubChem CID: 10028638
• Molecular Formula: C28H48O5Si
• Molecular Weight: 492.77 g/mol
• Exact Mass: 492.33
• IUPAC Name: ethyl (4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-hydroxypent-4-enoyl]-2,5,11-trimethyldodeca-4,6,10-trienoate
• SMILES: C=C[C@@H](O)CC(=O)C(C)(C/C=C(C)/C=C/CC/C=C(\C)CO[Si](C)(C)C(C)(C)C)C(=O)OCC
• InChI: InChI=1S/C28H48O5Si/c1-11-24(29)20-25(30)28(8,26(31)32-12-2)19-18-22(3)16-14-13-15-17-23(4)21-33-34(9,10)27(5,6)7/h11,14,16-18,24,29H,1,12-13,15,19-21H2,2-10H3/b16-14+,22-18+,23-17+/t24-,28?/m1/s1
• InChIKey: SJKLHNQSWQLXQQ-NKTAMMECSA-N
• XLogP: 6.70
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.77
LogP ≤ 5	6.70
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-hydroxypent-4-enoyl]-2,5,11-trimethyldodeca-4,6,10-trienoate?

The IUPAC name of ethyl (4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-hydroxypent-4-enoyl]-2,5,11-trimethyldodeca-4,6,10-trienoate (CID 10028638) is ethyl (4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-hydroxypent-4-enoyl]-2,5,11-trimethyldodeca-4,6,10-trienoate.

What is the SMILES notation for ethyl (4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-hydroxypent-4-enoyl]-2,5,11-trimethyldodeca-4,6,10-trienoate?

The canonical SMILES for ethyl (4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-hydroxypent-4-enoyl]-2,5,11-trimethyldodeca-4,6,10-trienoate is C=C[C@@H](O)CC(=O)C(C)(C/C=C(C)/C=C/CC/C=C(\C)CO[Si](C)(C)C(C)(C)C)C(=O)OCC.

What is the InChIKey of ethyl (4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-hydroxypent-4-enoyl]-2,5,11-trimethyldodeca-4,6,10-trienoate?

The InChIKey is SJKLHNQSWQLXQQ-NKTAMMECSA-N. The full InChI is InChI=1S/C28H48O5Si/c1-11-24(29)20-25(30)28(8,26(31)32-12-2)19-18-22(3)16-14-13-15-17-23(4)21-33-34(9,10)27(5,6)7/h11,14,16-18,24,29H,1,12-13,15,19-21H2,2-10H3/b16-14+,22-18+,23-17+/t24-,28?/m1/s1.

What are the key properties of ethyl (4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-hydroxypent-4-enoyl]-2,5,11-trimethyldodeca-4,6,10-trienoate?

ethyl (4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-hydroxypent-4-enoyl]-2,5,11-trimethyldodeca-4,6,10-trienoate has a molecular weight of 492.77 g/mol, XLogP of 6.70, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-hydroxypent-4-enoyl]-2,5,11-trimethyldodeca-4,6,10-trienoate is sourced from PubChem (CID 10028638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).