methyl (2E,4S,6Z)-4-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-12-phenylmethoxydodeca-2,6-dien-10-ynoate

C26H38O5Si — CID 101161578

About methyl (2E,4S,6Z)-4-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-12-phenylmethoxydodeca-2,6-dien-10-ynoate

methyl (2E,4S,6Z)-4-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-12-phenylmethoxydodeca-2,6-dien-10-ynoate (PubChem CID 101161578) has the molecular formula C26H38O5Si and a molecular weight of 458.67 g/mol. Its IUPAC name is methyl (2E,4S,6Z)-4-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-12-phenylmethoxydodeca-2,6-dien-10-ynoate.

Molecular Properties

• Compound Name: methyl (2E,4S,6Z)-4-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-12-phenylmethoxydodeca-2,6-dien-10-ynoate
• PubChem CID: 101161578
• Molecular Formula: C26H38O5Si
• Molecular Weight: 458.67 g/mol
• Exact Mass: 458.25
• IUPAC Name: methyl (2E,4S,6Z)-4-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-12-phenylmethoxydodeca-2,6-dien-10-ynoate
• SMILES: COC(=O)/C=C/[C@H](C/C=C\CC(O)C#CCOCc1ccccc1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C26H38O5Si/c1-26(2,3)32(5,6)31-24(18-19-25(28)29-4)17-11-10-15-23(27)16-12-20-30-21-22-13-8-7-9-14-22/h7-11,13-14,18-19,23-24,27H,15,17,20-21H2,1-6H3/b11-10-,19-18+/t23?,24-/m0/s1
• InChIKey: ZTYARSZVHSNDFU-KSNPOVSISA-N
• XLogP: 5.02
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.67
LogP ≤ 5	5.02
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4S,6Z)-4-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-12-phenylmethoxydodeca-2,6-dien-10-ynoate?

The IUPAC name of methyl (2E,4S,6Z)-4-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-12-phenylmethoxydodeca-2,6-dien-10-ynoate (CID 101161578) is methyl (2E,4S,6Z)-4-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-12-phenylmethoxydodeca-2,6-dien-10-ynoate.

What is the SMILES notation for methyl (2E,4S,6Z)-4-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-12-phenylmethoxydodeca-2,6-dien-10-ynoate?

The canonical SMILES for methyl (2E,4S,6Z)-4-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-12-phenylmethoxydodeca-2,6-dien-10-ynoate is COC(=O)/C=C/[C@H](C/C=C\CC(O)C#CCOCc1ccccc1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl (2E,4S,6Z)-4-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-12-phenylmethoxydodeca-2,6-dien-10-ynoate?

The InChIKey is ZTYARSZVHSNDFU-KSNPOVSISA-N. The full InChI is InChI=1S/C26H38O5Si/c1-26(2,3)32(5,6)31-24(18-19-25(28)29-4)17-11-10-15-23(27)16-12-20-30-21-22-13-8-7-9-14-22/h7-11,13-14,18-19,23-24,27H,15,17,20-21H2,1-6H3/b11-10-,19-18+/t23?,24-/m0/s1.

What are the key properties of methyl (2E,4S,6Z)-4-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-12-phenylmethoxydodeca-2,6-dien-10-ynoate?

methyl (2E,4S,6Z)-4-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-12-phenylmethoxydodeca-2,6-dien-10-ynoate has a molecular weight of 458.67 g/mol, XLogP of 5.02, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,4S,6Z)-4-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-12-phenylmethoxydodeca-2,6-dien-10-ynoate is sourced from PubChem (CID 101161578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).