ethyl (5R,6S,7E,11Z)-5-acetyl-9-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-7,11-dienoate

C32H58O6Si — CID 10840737

About ethyl (5R,6S,7E,11Z)-5-acetyl-9-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-7,11-dienoate

ethyl (5R,6S,7E,11Z)-5-acetyl-9-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-7,11-dienoate (PubChem CID 10840737) has the molecular formula C32H58O6Si and a molecular weight of 566.90 g/mol. Its IUPAC name is ethyl (5R,6S,7E,11Z)-5-acetyl-9-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-7,11-dienoate.

Molecular Properties

• Compound Name: ethyl (5R,6S,7E,11Z)-5-acetyl-9-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-7,11-dienoate
• PubChem CID: 10840737
• Molecular Formula: C32H58O6Si
• Molecular Weight: 566.90 g/mol
• Exact Mass: 566.40
• IUPAC Name: ethyl (5R,6S,7E,11Z)-5-acetyl-9-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-7,11-dienoate
• SMILES: CCCCC/C=C\CC(/C=C/[C@H]([C@H]1COC(C)(C)O1)[C@@H](CCCC(=O)OCC)C(C)=O)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C32H58O6Si/c1-11-13-14-15-16-17-19-26(38-39(9,10)31(4,5)6)22-23-28(29-24-36-32(7,8)37-29)27(25(3)33)20-18-21-30(34)35-12-2/h16-17,22-23,26-29H,11-15,18-21,24H2,1-10H3/b17-16-,23-22+/t26?,27-,28-,29+/m0/s1
• InChIKey: KYGKLLYCSZYMGY-NLLHHEPLSA-N
• XLogP: 8.17
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.90
LogP ≤ 5	8.17
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (5R,6S,7E,11Z)-5-acetyl-9-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-7,11-dienoate?

The IUPAC name of ethyl (5R,6S,7E,11Z)-5-acetyl-9-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-7,11-dienoate (CID 10840737) is ethyl (5R,6S,7E,11Z)-5-acetyl-9-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-7,11-dienoate.

What is the SMILES notation for ethyl (5R,6S,7E,11Z)-5-acetyl-9-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-7,11-dienoate?

The canonical SMILES for ethyl (5R,6S,7E,11Z)-5-acetyl-9-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-7,11-dienoate is CCCCC/C=C\CC(/C=C/[C@H]([C@H]1COC(C)(C)O1)[C@@H](CCCC(=O)OCC)C(C)=O)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of ethyl (5R,6S,7E,11Z)-5-acetyl-9-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-7,11-dienoate?

The InChIKey is KYGKLLYCSZYMGY-NLLHHEPLSA-N. The full InChI is InChI=1S/C32H58O6Si/c1-11-13-14-15-16-17-19-26(38-39(9,10)31(4,5)6)22-23-28(29-24-36-32(7,8)37-29)27(25(3)33)20-18-21-30(34)35-12-2/h16-17,22-23,26-29H,11-15,18-21,24H2,1-10H3/b17-16-,23-22+/t26?,27-,28-,29+/m0/s1.

What are the key properties of ethyl (5R,6S,7E,11Z)-5-acetyl-9-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-7,11-dienoate?

ethyl (5R,6S,7E,11Z)-5-acetyl-9-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-7,11-dienoate has a molecular weight of 566.90 g/mol, XLogP of 8.17, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R,6S,7E,11Z)-5-acetyl-9-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-7,11-dienoate is sourced from PubChem (CID 10840737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).