methyl 4-[(2S,3S)-3-[(1E,3E,5Z,8Z)-13-[tert-butyl(dimethyl)silyl]oxytetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate

C27H46O4Si — CID 10895863

About methyl 4-[(2S,3S)-3-[(1E,3E,5Z,8Z)-13-[tert-butyl(dimethyl)silyl]oxytetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate

methyl 4-[(2S,3S)-3-[(1E,3E,5Z,8Z)-13-[tert-butyl(dimethyl)silyl]oxytetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate (PubChem CID 10895863) has the molecular formula C27H46O4Si and a molecular weight of 462.75 g/mol. Its IUPAC name is methyl 4-[(2S,3S)-3-[(1E,3E,5Z,8Z)-13-[tert-butyl(dimethyl)silyl]oxytetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate.

Molecular Properties

• Compound Name: methyl 4-[(2S,3S)-3-[(1E,3E,5Z,8Z)-13-[tert-butyl(dimethyl)silyl]oxytetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate
• PubChem CID: 10895863
• Molecular Formula: C27H46O4Si
• Molecular Weight: 462.75 g/mol
• Exact Mass: 462.32
• IUPAC Name: methyl 4-[(2S,3S)-3-[(1E,3E,5Z,8Z)-13-[tert-butyl(dimethyl)silyl]oxytetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate
• SMILES: COC(=O)CCC[C@@H]1O[C@H]1/C=C/C=C/C=C\C/C=C\CCCC(C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C27H46O4Si/c1-23(31-32(6,7)27(2,3)4)19-16-14-12-10-8-9-11-13-15-17-20-24-25(30-24)21-18-22-26(28)29-5/h9-13,15,17,20,23-25H,8,14,16,18-19,21-22H2,1-7H3/b11-9-,12-10-,15-13+,20-17+/t23?,24-,25-/m0/s1
• InChIKey: ACDZAJRYAQKQRF-ZYYDDYBDSA-N
• XLogP: 7.29
• TPSA: 48.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.75
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S,3S)-3-[(1E,3E,5Z,8Z)-13-[tert-butyl(dimethyl)silyl]oxytetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate?

The IUPAC name of methyl 4-[(2S,3S)-3-[(1E,3E,5Z,8Z)-13-[tert-butyl(dimethyl)silyl]oxytetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate (CID 10895863) is methyl 4-[(2S,3S)-3-[(1E,3E,5Z,8Z)-13-[tert-butyl(dimethyl)silyl]oxytetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate.

What is the SMILES notation for methyl 4-[(2S,3S)-3-[(1E,3E,5Z,8Z)-13-[tert-butyl(dimethyl)silyl]oxytetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate?

The canonical SMILES for methyl 4-[(2S,3S)-3-[(1E,3E,5Z,8Z)-13-[tert-butyl(dimethyl)silyl]oxytetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate is COC(=O)CCC[C@@H]1O[C@H]1/C=C/C=C/C=C\C/C=C\CCCC(C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl 4-[(2S,3S)-3-[(1E,3E,5Z,8Z)-13-[tert-butyl(dimethyl)silyl]oxytetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate?

The InChIKey is ACDZAJRYAQKQRF-ZYYDDYBDSA-N. The full InChI is InChI=1S/C27H46O4Si/c1-23(31-32(6,7)27(2,3)4)19-16-14-12-10-8-9-11-13-15-17-20-24-25(30-24)21-18-22-26(28)29-5/h9-13,15,17,20,23-25H,8,14,16,18-19,21-22H2,1-7H3/b11-9-,12-10-,15-13+,20-17+/t23?,24-,25-/m0/s1.

What are the key properties of methyl 4-[(2S,3S)-3-[(1E,3E,5Z,8Z)-13-[tert-butyl(dimethyl)silyl]oxytetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate?

methyl 4-[(2S,3S)-3-[(1E,3E,5Z,8Z)-13-[tert-butyl(dimethyl)silyl]oxytetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate has a molecular weight of 462.75 g/mol, XLogP of 7.29, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2S,3S)-3-[(1E,3E,5Z,8Z)-13-[tert-butyl(dimethyl)silyl]oxytetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate is sourced from PubChem (CID 10895863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).