methyl (5S,6E,8S,9R,11Z)-9-(1-acetyloxyethyl)-5-[tert-butyl(dimethyl)silyl]oxy-8-(dimethoxymethyl)heptadeca-6,11-dienoate

C31H58O7Si — CID 138979853

About methyl (5S,6E,8S,9R,11Z)-9-(1-acetyloxyethyl)-5-[tert-butyl(dimethyl)silyl]oxy-8-(dimethoxymethyl)heptadeca-6,11-dienoate

methyl (5S,6E,8S,9R,11Z)-9-(1-acetyloxyethyl)-5-[tert-butyl(dimethyl)silyl]oxy-8-(dimethoxymethyl)heptadeca-6,11-dienoate (PubChem CID 138979853) has the molecular formula C31H58O7Si and a molecular weight of 570.88 g/mol. Its IUPAC name is methyl (5S,6E,8S,9R,11Z)-9-(1-acetyloxyethyl)-5-[tert-butyl(dimethyl)silyl]oxy-8-(dimethoxymethyl)heptadeca-6,11-dienoate.

Molecular Properties

• Compound Name: methyl (5S,6E,8S,9R,11Z)-9-(1-acetyloxyethyl)-5-[tert-butyl(dimethyl)silyl]oxy-8-(dimethoxymethyl)heptadeca-6,11-dienoate
• PubChem CID: 138979853
• Molecular Formula: C31H58O7Si
• Molecular Weight: 570.88 g/mol
• Exact Mass: 570.40
• IUPAC Name: methyl (5S,6E,8S,9R,11Z)-9-(1-acetyloxyethyl)-5-[tert-butyl(dimethyl)silyl]oxy-8-(dimethoxymethyl)heptadeca-6,11-dienoate
• SMILES: CCCCC/C=C\C[C@@H](C(C)OC(C)=O)[C@H](/C=C/[C@H](CCCC(=O)OC)O[Si](C)(C)C(C)(C)C)C(OC)OC
• InChI: InChI=1S/C31H58O7Si/c1-12-13-14-15-16-17-20-27(24(2)37-25(3)32)28(30(35-8)36-9)23-22-26(19-18-21-29(33)34-7)38-39(10,11)31(4,5)6/h16-17,22-24,26-28,30H,12-15,18-21H2,1-11H3/b17-16-,23-22+/t24?,26-,27-,28-/m0/s1
• InChIKey: YDCPVZYSJMOIFC-SJQACFJFSA-N
• XLogP: 7.61
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.88
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 (5S,6E,8S,9R,11Z)-9-(1-acetyloxyethyl)-5-[tert-butyl(dimethyl)silyl]oxy-8-(dimethoxymethyl)heptadeca-6,11-dienoate?

The IUPAC name of methyl (5S,6E,8S,9R,11Z)-9-(1-acetyloxyethyl)-5-[tert-butyl(dimethyl)silyl]oxy-8-(dimethoxymethyl)heptadeca-6,11-dienoate (CID 138979853) is methyl (5S,6E,8S,9R,11Z)-9-(1-acetyloxyethyl)-5-[tert-butyl(dimethyl)silyl]oxy-8-(dimethoxymethyl)heptadeca-6,11-dienoate.

What is the SMILES notation for methyl (5S,6E,8S,9R,11Z)-9-(1-acetyloxyethyl)-5-[tert-butyl(dimethyl)silyl]oxy-8-(dimethoxymethyl)heptadeca-6,11-dienoate?

The canonical SMILES for methyl (5S,6E,8S,9R,11Z)-9-(1-acetyloxyethyl)-5-[tert-butyl(dimethyl)silyl]oxy-8-(dimethoxymethyl)heptadeca-6,11-dienoate is CCCCC/C=C\C[C@@H](C(C)OC(C)=O)[C@H](/C=C/[C@H](CCCC(=O)OC)O[Si](C)(C)C(C)(C)C)C(OC)OC.

What is the InChIKey of methyl (5S,6E,8S,9R,11Z)-9-(1-acetyloxyethyl)-5-[tert-butyl(dimethyl)silyl]oxy-8-(dimethoxymethyl)heptadeca-6,11-dienoate?

The InChIKey is YDCPVZYSJMOIFC-SJQACFJFSA-N. The full InChI is InChI=1S/C31H58O7Si/c1-12-13-14-15-16-17-20-27(24(2)37-25(3)32)28(30(35-8)36-9)23-22-26(19-18-21-29(33)34-7)38-39(10,11)31(4,5)6/h16-17,22-24,26-28,30H,12-15,18-21H2,1-11H3/b17-16-,23-22+/t24?,26-,27-,28-/m0/s1.

What are the key properties of methyl (5S,6E,8S,9R,11Z)-9-(1-acetyloxyethyl)-5-[tert-butyl(dimethyl)silyl]oxy-8-(dimethoxymethyl)heptadeca-6,11-dienoate?

methyl (5S,6E,8S,9R,11Z)-9-(1-acetyloxyethyl)-5-[tert-butyl(dimethyl)silyl]oxy-8-(dimethoxymethyl)heptadeca-6,11-dienoate has a molecular weight of 570.88 g/mol, XLogP of 7.61, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5S,6E,8S,9R,11Z)-9-(1-acetyloxyethyl)-5-[tert-butyl(dimethyl)silyl]oxy-8-(dimethoxymethyl)heptadeca-6,11-dienoate is sourced from PubChem (CID 138979853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).