(5S,7S,8E,10R,11S,12E)-11-[tert-butyl(dimethyl)silyl]oxy-7,10-dimethyl-13-trimethylsilyl-5-tri(propan-2-yl)silyloxytrideca-8,12-dienal

C33H68O3Si3 — CID 71489866

About (5S,7S,8E,10R,11S,12E)-11-[tert-butyl(dimethyl)silyl]oxy-7,10-dimethyl-13-trimethylsilyl-5-tri(propan-2-yl)silyloxytrideca-8,12-dienal

(5S,7S,8E,10R,11S,12E)-11-[tert-butyl(dimethyl)silyl]oxy-7,10-dimethyl-13-trimethylsilyl-5-tri(propan-2-yl)silyloxytrideca-8,12-dienal (PubChem CID 71489866) has the molecular formula C33H68O3Si3 and a molecular weight of 597.16 g/mol. Its IUPAC name is (5S,7S,8E,10R,11S,12E)-11-[tert-butyl(dimethyl)silyl]oxy-7,10-dimethyl-13-trimethylsilyl-5-tri(propan-2-yl)silyloxytrideca-8,12-dienal.

Molecular Properties

• Compound Name: (5S,7S,8E,10R,11S,12E)-11-[tert-butyl(dimethyl)silyl]oxy-7,10-dimethyl-13-trimethylsilyl-5-tri(propan-2-yl)silyloxytrideca-8,12-dienal
• PubChem CID: 71489866
• Molecular Formula: C33H68O3Si3
• Molecular Weight: 597.16 g/mol
• Exact Mass: 596.45
• IUPAC Name: (5S,7S,8E,10R,11S,12E)-11-[tert-butyl(dimethyl)silyl]oxy-7,10-dimethyl-13-trimethylsilyl-5-tri(propan-2-yl)silyloxytrideca-8,12-dienal
• SMILES: CC(C)[Si](O[C@@H](CCCC=O)C[C@H](C)/C=C/[C@@H](C)[C@@H](/C=C/[Si](C)(C)C)O[Si](C)(C)C(C)(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C33H68O3Si3/c1-26(2)39(27(3)4,28(5)6)35-31(19-17-18-23-34)25-29(7)20-21-30(8)32(22-24-37(12,13)14)36-38(15,16)33(9,10)11/h20-24,26-32H,17-19,25H2,1-16H3/b21-20+,24-22+/t29-,30-,31+,32-/m1/s1
• InChIKey: QZMUBQNRSNPBTP-WTMUYEBPSA-N
• XLogP: 10.96
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.16
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 (5S,7S,8E,10R,11S,12E)-11-[tert-butyl(dimethyl)silyl]oxy-7,10-dimethyl-13-trimethylsilyl-5-tri(propan-2-yl)silyloxytrideca-8,12-dienal?

The IUPAC name of (5S,7S,8E,10R,11S,12E)-11-[tert-butyl(dimethyl)silyl]oxy-7,10-dimethyl-13-trimethylsilyl-5-tri(propan-2-yl)silyloxytrideca-8,12-dienal (CID 71489866) is (5S,7S,8E,10R,11S,12E)-11-[tert-butyl(dimethyl)silyl]oxy-7,10-dimethyl-13-trimethylsilyl-5-tri(propan-2-yl)silyloxytrideca-8,12-dienal.

What is the SMILES notation for (5S,7S,8E,10R,11S,12E)-11-[tert-butyl(dimethyl)silyl]oxy-7,10-dimethyl-13-trimethylsilyl-5-tri(propan-2-yl)silyloxytrideca-8,12-dienal?

The canonical SMILES for (5S,7S,8E,10R,11S,12E)-11-[tert-butyl(dimethyl)silyl]oxy-7,10-dimethyl-13-trimethylsilyl-5-tri(propan-2-yl)silyloxytrideca-8,12-dienal is CC(C)[Si](O[C@@H](CCCC=O)C[C@H](C)/C=C/[C@@H](C)[C@@H](/C=C/[Si](C)(C)C)O[Si](C)(C)C(C)(C)C)(C(C)C)C(C)C.

What is the InChIKey of (5S,7S,8E,10R,11S,12E)-11-[tert-butyl(dimethyl)silyl]oxy-7,10-dimethyl-13-trimethylsilyl-5-tri(propan-2-yl)silyloxytrideca-8,12-dienal?

The InChIKey is QZMUBQNRSNPBTP-WTMUYEBPSA-N. The full InChI is InChI=1S/C33H68O3Si3/c1-26(2)39(27(3)4,28(5)6)35-31(19-17-18-23-34)25-29(7)20-21-30(8)32(22-24-37(12,13)14)36-38(15,16)33(9,10)11/h20-24,26-32H,17-19,25H2,1-16H3/b21-20+,24-22+/t29-,30-,31+,32-/m1/s1.

What are the key properties of (5S,7S,8E,10R,11S,12E)-11-[tert-butyl(dimethyl)silyl]oxy-7,10-dimethyl-13-trimethylsilyl-5-tri(propan-2-yl)silyloxytrideca-8,12-dienal?

(5S,7S,8E,10R,11S,12E)-11-[tert-butyl(dimethyl)silyl]oxy-7,10-dimethyl-13-trimethylsilyl-5-tri(propan-2-yl)silyloxytrideca-8,12-dienal has a molecular weight of 597.16 g/mol, XLogP of 10.96, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7S,8E,10R,11S,12E)-11-[tert-butyl(dimethyl)silyl]oxy-7,10-dimethyl-13-trimethylsilyl-5-tri(propan-2-yl)silyloxytrideca-8,12-dienal is sourced from PubChem (CID 71489866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).