methyl (5Z,8R,9R,10E)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-(dimethoxymethyl)(813C)heptadeca-5,10-dienoate

C29H54O6Si — CID 11478091

About methyl (5Z,8R,9R,10E)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-(dimethoxymethyl)(813C)heptadeca-5,10-dienoate

methyl (5Z,8R,9R,10E)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-(dimethoxymethyl)(813C)heptadeca-5,10-dienoate (PubChem CID 11478091) has the molecular formula C29H54O6Si and a molecular weight of 529.81 g/mol. Its IUPAC name is methyl (5Z,8R,9R,10E)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-(dimethoxymethyl)(813C)heptadeca-5,10-dienoate.

Molecular Properties

• Compound Name: methyl (5Z,8R,9R,10E)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-(dimethoxymethyl)(813C)heptadeca-5,10-dienoate
• PubChem CID: 11478091
• Molecular Formula: C29H54O6Si
• Molecular Weight: 529.81 g/mol
• Exact Mass: 529.38
• IUPAC Name: methyl (5Z,8R,9R,10E)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-(dimethoxymethyl)(813C)heptadeca-5,10-dienoate
• SMILES: CCCCCC(/C=C/[C@@H](C(OC)OC)[13C@@H](C/C=C\CCCC(=O)OC)[13C]([13CH3])=O)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C29H54O6Si/c1-11-12-15-18-24(35-36(9,10)29(3,4)5)21-22-26(28(33-7)34-8)25(23(2)30)19-16-13-14-17-20-27(31)32-6/h13,16,21-22,24-26,28H,11-12,14-15,17-20H2,1-10H3/b16-13-,22-21+/t24?,25-,26+/m0/s1/i2+1,23+1,25+1
• InChIKey: FGZBONQLMJVULV-FRQPBBSISA-N
• XLogP: 7.24
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.81
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (5Z,8R,9R,10E)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-(dimethoxymethyl)(813C)heptadeca-5,10-dienoate?

The IUPAC name of methyl (5Z,8R,9R,10E)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-(dimethoxymethyl)(813C)heptadeca-5,10-dienoate (CID 11478091) is methyl (5Z,8R,9R,10E)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-(dimethoxymethyl)(813C)heptadeca-5,10-dienoate.

What is the SMILES notation for methyl (5Z,8R,9R,10E)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-(dimethoxymethyl)(813C)heptadeca-5,10-dienoate?

The canonical SMILES for methyl (5Z,8R,9R,10E)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-(dimethoxymethyl)(813C)heptadeca-5,10-dienoate is CCCCCC(/C=C/[C@@H](C(OC)OC)[13C@@H](C/C=C\CCCC(=O)OC)[13C]([13CH3])=O)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl (5Z,8R,9R,10E)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-(dimethoxymethyl)(813C)heptadeca-5,10-dienoate?

The InChIKey is FGZBONQLMJVULV-FRQPBBSISA-N. The full InChI is InChI=1S/C29H54O6Si/c1-11-12-15-18-24(35-36(9,10)29(3,4)5)21-22-26(28(33-7)34-8)25(23(2)30)19-16-13-14-17-20-27(31)32-6/h13,16,21-22,24-26,28H,11-12,14-15,17-20H2,1-10H3/b16-13-,22-21+/t24?,25-,26+/m0/s1/i2+1,23+1,25+1.

What are the key properties of methyl (5Z,8R,9R,10E)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-(dimethoxymethyl)(813C)heptadeca-5,10-dienoate?

methyl (5Z,8R,9R,10E)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-(dimethoxymethyl)(813C)heptadeca-5,10-dienoate has a molecular weight of 529.81 g/mol, XLogP of 7.24, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5Z,8R,9R,10E)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-(dimethoxymethyl)(813C)heptadeca-5,10-dienoate is sourced from PubChem (CID 11478091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).