(6E,8S,9R,11Z)-9-acetyl-5-[tert-butyl(dimethyl)silyl]oxy-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-6,11-dienal

C30H54O5Si — CID 10577952

About (6E,8S,9R,11Z)-9-acetyl-5-[tert-butyl(dimethyl)silyl]oxy-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-6,11-dienal

(6E,8S,9R,11Z)-9-acetyl-5-[tert-butyl(dimethyl)silyl]oxy-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-6,11-dienal (PubChem CID 10577952) has the molecular formula C30H54O5Si and a molecular weight of 522.84 g/mol. Its IUPAC name is (6E,8S,9R,11Z)-9-acetyl-5-[tert-butyl(dimethyl)silyl]oxy-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-6,11-dienal.

Molecular Properties

• Compound Name: (6E,8S,9R,11Z)-9-acetyl-5-[tert-butyl(dimethyl)silyl]oxy-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-6,11-dienal
• PubChem CID: 10577952
• Molecular Formula: C30H54O5Si
• Molecular Weight: 522.84 g/mol
• Exact Mass: 522.37
• IUPAC Name: (6E,8S,9R,11Z)-9-acetyl-5-[tert-butyl(dimethyl)silyl]oxy-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-6,11-dienal
• SMILES: CCCCC/C=C\C[C@@H](C(C)=O)[C@H](/C=C/C(CCCC=O)O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1
• InChI: InChI=1S/C30H54O5Si/c1-10-11-12-13-14-15-19-26(24(2)32)27(28-23-33-30(6,7)34-28)21-20-25(18-16-17-22-31)35-36(8,9)29(3,4)5/h14-15,20-22,25-28H,10-13,16-19,23H2,1-9H3/b15-14-,21-20+/t25?,26-,27-,28+/m0/s1
• InChIKey: CXAATJYQJPQEEU-YWNUDCHOSA-N
• XLogP: 7.80
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.84
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (6E,8S,9R,11Z)-9-acetyl-5-[tert-butyl(dimethyl)silyl]oxy-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-6,11-dienal?

The IUPAC name of (6E,8S,9R,11Z)-9-acetyl-5-[tert-butyl(dimethyl)silyl]oxy-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-6,11-dienal (CID 10577952) is (6E,8S,9R,11Z)-9-acetyl-5-[tert-butyl(dimethyl)silyl]oxy-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-6,11-dienal.

What is the SMILES notation for (6E,8S,9R,11Z)-9-acetyl-5-[tert-butyl(dimethyl)silyl]oxy-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-6,11-dienal?

The canonical SMILES for (6E,8S,9R,11Z)-9-acetyl-5-[tert-butyl(dimethyl)silyl]oxy-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-6,11-dienal is CCCCC/C=C\C[C@@H](C(C)=O)[C@H](/C=C/C(CCCC=O)O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1.

What is the InChIKey of (6E,8S,9R,11Z)-9-acetyl-5-[tert-butyl(dimethyl)silyl]oxy-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-6,11-dienal?

The InChIKey is CXAATJYQJPQEEU-YWNUDCHOSA-N. The full InChI is InChI=1S/C30H54O5Si/c1-10-11-12-13-14-15-19-26(24(2)32)27(28-23-33-30(6,7)34-28)21-20-25(18-16-17-22-31)35-36(8,9)29(3,4)5/h14-15,20-22,25-28H,10-13,16-19,23H2,1-9H3/b15-14-,21-20+/t25?,26-,27-,28+/m0/s1.

What are the key properties of (6E,8S,9R,11Z)-9-acetyl-5-[tert-butyl(dimethyl)silyl]oxy-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-6,11-dienal?

(6E,8S,9R,11Z)-9-acetyl-5-[tert-butyl(dimethyl)silyl]oxy-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-6,11-dienal has a molecular weight of 522.84 g/mol, XLogP of 7.80, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6E,8S,9R,11Z)-9-acetyl-5-[tert-butyl(dimethyl)silyl]oxy-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-6,11-dienal is sourced from PubChem (CID 10577952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).