ethyl (2S,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,3S)-1,3-dihydroxypent-4-enyl]-2,5,11-trimethyldodeca-4,6,10-trienoate

C28H50O5Si — CID 10097282

About ethyl (2S,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,3S)-1,3-dihydroxypent-4-enyl]-2,5,11-trimethyldodeca-4,6,10-trienoate

ethyl (2S,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,3S)-1,3-dihydroxypent-4-enyl]-2,5,11-trimethyldodeca-4,6,10-trienoate (PubChem CID 10097282) has the molecular formula C28H50O5Si and a molecular weight of 494.79 g/mol. Its IUPAC name is ethyl (2S,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,3S)-1,3-dihydroxypent-4-enyl]-2,5,11-trimethyldodeca-4,6,10-trienoate.

Molecular Properties

• Compound Name: ethyl (2S,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,3S)-1,3-dihydroxypent-4-enyl]-2,5,11-trimethyldodeca-4,6,10-trienoate
• PubChem CID: 10097282
• Molecular Formula: C28H50O5Si
• Molecular Weight: 494.79 g/mol
• Exact Mass: 494.34
• IUPAC Name: ethyl (2S,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,3S)-1,3-dihydroxypent-4-enyl]-2,5,11-trimethyldodeca-4,6,10-trienoate
• SMILES: C=C[C@@H](O)C[C@@H](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/C28H50O5Si/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/h11,14,16-18,24-25,29-30H,1,12-13,15,19-21H2,2-10H3/b16-14+,22-18+,23-17+/t24-,25-,28+/m1/s1
• InChIKey: AOQDMXWCMMCDLA-BXJNHOHWSA-N
• XLogP: 6.49
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.79
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,3S)-1,3-dihydroxypent-4-enyl]-2,5,11-trimethyldodeca-4,6,10-trienoate?

The IUPAC name of ethyl (2S,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,3S)-1,3-dihydroxypent-4-enyl]-2,5,11-trimethyldodeca-4,6,10-trienoate (CID 10097282) is ethyl (2S,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,3S)-1,3-dihydroxypent-4-enyl]-2,5,11-trimethyldodeca-4,6,10-trienoate.

What is the SMILES notation for ethyl (2S,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,3S)-1,3-dihydroxypent-4-enyl]-2,5,11-trimethyldodeca-4,6,10-trienoate?

The canonical SMILES for ethyl (2S,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,3S)-1,3-dihydroxypent-4-enyl]-2,5,11-trimethyldodeca-4,6,10-trienoate is C=C[C@@H](O)C[C@@H](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 (2S,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,3S)-1,3-dihydroxypent-4-enyl]-2,5,11-trimethyldodeca-4,6,10-trienoate?

The InChIKey is AOQDMXWCMMCDLA-BXJNHOHWSA-N. The full InChI is InChI=1S/C28H50O5Si/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/h11,14,16-18,24-25,29-30H,1,12-13,15,19-21H2,2-10H3/b16-14+,22-18+,23-17+/t24-,25-,28+/m1/s1.

What are the key properties of ethyl (2S,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,3S)-1,3-dihydroxypent-4-enyl]-2,5,11-trimethyldodeca-4,6,10-trienoate?

ethyl (2S,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,3S)-1,3-dihydroxypent-4-enyl]-2,5,11-trimethyldodeca-4,6,10-trienoate has a molecular weight of 494.79 g/mol, XLogP of 6.49, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,3S)-1,3-dihydroxypent-4-enyl]-2,5,11-trimethyldodeca-4,6,10-trienoate is sourced from PubChem (CID 10097282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).