methyl (5Z,9S,10E)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-5,10-dienoate

C31H56O6Si — CID 11082214

About methyl (5Z,9S,10E)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-5,10-dienoate

methyl (5Z,9S,10E)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-5,10-dienoate (PubChem CID 11082214) has the molecular formula C31H56O6Si and a molecular weight of 552.87 g/mol. Its IUPAC name is methyl (5Z,9S,10E)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-5,10-dienoate.

Molecular Properties

• Compound Name: methyl (5Z,9S,10E)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-5,10-dienoate
• PubChem CID: 11082214
• Molecular Formula: C31H56O6Si
• Molecular Weight: 552.87 g/mol
• Exact Mass: 552.38
• IUPAC Name: methyl (5Z,9S,10E)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-5,10-dienoate
• SMILES: CCCCCC(/C=C/[C@@H](C(C/C=C\CCCC(=O)OC)C(C)=O)[C@H]1COC(C)(C)O1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C31H56O6Si/c1-11-12-15-18-25(37-38(9,10)30(3,4)5)21-22-27(28-23-35-31(6,7)36-28)26(24(2)32)19-16-13-14-17-20-29(33)34-8/h13,16,21-22,25-28H,11-12,14-15,17-20,23H2,1-10H3/b16-13-,22-21+/t25?,26?,27-,28+/m0/s1
• InChIKey: IJGKSSYVJOUZMZ-PSQYIZQESA-N
• XLogP: 7.78
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.87
LogP ≤ 5	7.78
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 methyl (5Z,9S,10E)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-5,10-dienoate?

The IUPAC name of methyl (5Z,9S,10E)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-5,10-dienoate (CID 11082214) is methyl (5Z,9S,10E)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-5,10-dienoate.

What is the SMILES notation for methyl (5Z,9S,10E)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-5,10-dienoate?

The canonical SMILES for methyl (5Z,9S,10E)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-5,10-dienoate is CCCCCC(/C=C/[C@@H](C(C/C=C\CCCC(=O)OC)C(C)=O)[C@H]1COC(C)(C)O1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl (5Z,9S,10E)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-5,10-dienoate?

The InChIKey is IJGKSSYVJOUZMZ-PSQYIZQESA-N. The full InChI is InChI=1S/C31H56O6Si/c1-11-12-15-18-25(37-38(9,10)30(3,4)5)21-22-27(28-23-35-31(6,7)36-28)26(24(2)32)19-16-13-14-17-20-29(33)34-8/h13,16,21-22,25-28H,11-12,14-15,17-20,23H2,1-10H3/b16-13-,22-21+/t25?,26?,27-,28+/m0/s1.

What are the key properties of methyl (5Z,9S,10E)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-5,10-dienoate?

methyl (5Z,9S,10E)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-5,10-dienoate has a molecular weight of 552.87 g/mol, XLogP of 7.78, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5Z,9S,10E)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-5,10-dienoate is sourced from PubChem (CID 11082214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).