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

C30H54O6Si — CID 67706616

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

(5Z,10E)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-5,10-dienoic acid (PubChem CID 67706616) has the molecular formula C30H54O6Si and a molecular weight of 538.84 g/mol. Its IUPAC name is (5Z,10E)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-5,10-dienoic acid.

Molecular Properties

• Compound Name: (5Z,10E)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-5,10-dienoic acid
• PubChem CID: 67706616
• Molecular Formula: C30H54O6Si
• Molecular Weight: 538.84 g/mol
• Exact Mass: 538.37
• IUPAC Name: (5Z,10E)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-5,10-dienoic acid
• SMILES: CCCCCC(/C=C/C(C(C/C=C\CCCC(=O)O)C(C)=O)[C@H]1COC(C)(C)O1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C30H54O6Si/c1-10-11-14-17-24(36-37(8,9)29(3,4)5)20-21-26(27-22-34-30(6,7)35-27)25(23(2)31)18-15-12-13-16-19-28(32)33/h12,15,20-21,24-27H,10-11,13-14,16-19,22H2,1-9H3,(H,32,33)/b15-12-,21-20+/t24?,25?,26?,27-/m1/s1
• InChIKey: PQNYYPXEYDRESA-NEOZBKTCSA-N
• XLogP: 7.69
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.84
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of (5Z,10E)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-5,10-dienoic acid (CID 67706616) is (5Z,10E)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-5,10-dienoic acid.

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

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

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

The InChIKey is PQNYYPXEYDRESA-NEOZBKTCSA-N. The full InChI is InChI=1S/C30H54O6Si/c1-10-11-14-17-24(36-37(8,9)29(3,4)5)20-21-26(27-22-34-30(6,7)35-27)25(23(2)31)18-15-12-13-16-19-28(32)33/h12,15,20-21,24-27H,10-11,13-14,16-19,22H2,1-9H3,(H,32,33)/b15-12-,21-20+/t24?,25?,26?,27-/m1/s1.

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

(5Z,10E)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-5,10-dienoic acid has a molecular weight of 538.84 g/mol, XLogP of 7.69, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z,10E)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-5,10-dienoic acid is sourced from PubChem (CID 67706616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).