(2S,4S,5S,6R,7S,8S,9Z)-4,6,8-trimethyl-2,5,7-tris(triethylsilyloxy)dodeca-9,11-dienal

C33H68O4Si3 — CID 25108331

About (2S,4S,5S,6R,7S,8S,9Z)-4,6,8-trimethyl-2,5,7-tris(triethylsilyloxy)dodeca-9,11-dienal

(2S,4S,5S,6R,7S,8S,9Z)-4,6,8-trimethyl-2,5,7-tris(triethylsilyloxy)dodeca-9,11-dienal (PubChem CID 25108331) has the molecular formula C33H68O4Si3 and a molecular weight of 613.16 g/mol. Its IUPAC name is (2S,4S,5S,6R,7S,8S,9Z)-4,6,8-trimethyl-2,5,7-tris(triethylsilyloxy)dodeca-9,11-dienal.

Molecular Properties

• Compound Name: (2S,4S,5S,6R,7S,8S,9Z)-4,6,8-trimethyl-2,5,7-tris(triethylsilyloxy)dodeca-9,11-dienal
• PubChem CID: 25108331
• Molecular Formula: C33H68O4Si3
• Molecular Weight: 613.16 g/mol
• Exact Mass: 612.44
• IUPAC Name: (2S,4S,5S,6R,7S,8S,9Z)-4,6,8-trimethyl-2,5,7-tris(triethylsilyloxy)dodeca-9,11-dienal
• SMILES: C=C/C=C\[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H](C)C[C@@H](C=O)O[Si](CC)(CC)CC
• InChI: InChI=1S/C33H68O4Si3/c1-14-24-25-28(11)32(36-39(18-5,19-6)20-7)30(13)33(37-40(21-8,22-9)23-10)29(12)26-31(27-34)35-38(15-2,16-3)17-4/h14,24-25,27-33H,1,15-23,26H2,2-13H3/b25-24-/t28-,29-,30-,31-,32-,33-/m0/s1
• InChIKey: UEUXUVJAWVDIMW-PSCSXFCXSA-N
• XLogP: 10.40
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 24
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.16
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S,6R,7S,8S,9Z)-4,6,8-trimethyl-2,5,7-tris(triethylsilyloxy)dodeca-9,11-dienal?

The IUPAC name of (2S,4S,5S,6R,7S,8S,9Z)-4,6,8-trimethyl-2,5,7-tris(triethylsilyloxy)dodeca-9,11-dienal (CID 25108331) is (2S,4S,5S,6R,7S,8S,9Z)-4,6,8-trimethyl-2,5,7-tris(triethylsilyloxy)dodeca-9,11-dienal.

What is the SMILES notation for (2S,4S,5S,6R,7S,8S,9Z)-4,6,8-trimethyl-2,5,7-tris(triethylsilyloxy)dodeca-9,11-dienal?

The canonical SMILES for (2S,4S,5S,6R,7S,8S,9Z)-4,6,8-trimethyl-2,5,7-tris(triethylsilyloxy)dodeca-9,11-dienal is C=C/C=C\[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H](C)C[C@@H](C=O)O[Si](CC)(CC)CC.

What is the InChIKey of (2S,4S,5S,6R,7S,8S,9Z)-4,6,8-trimethyl-2,5,7-tris(triethylsilyloxy)dodeca-9,11-dienal?

The InChIKey is UEUXUVJAWVDIMW-PSCSXFCXSA-N. The full InChI is InChI=1S/C33H68O4Si3/c1-14-24-25-28(11)32(36-39(18-5,19-6)20-7)30(13)33(37-40(21-8,22-9)23-10)29(12)26-31(27-34)35-38(15-2,16-3)17-4/h14,24-25,27-33H,1,15-23,26H2,2-13H3/b25-24-/t28-,29-,30-,31-,32-,33-/m0/s1.

What are the key properties of (2S,4S,5S,6R,7S,8S,9Z)-4,6,8-trimethyl-2,5,7-tris(triethylsilyloxy)dodeca-9,11-dienal?

(2S,4S,5S,6R,7S,8S,9Z)-4,6,8-trimethyl-2,5,7-tris(triethylsilyloxy)dodeca-9,11-dienal has a molecular weight of 613.16 g/mol, XLogP of 10.40, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5S,6R,7S,8S,9Z)-4,6,8-trimethyl-2,5,7-tris(triethylsilyloxy)dodeca-9,11-dienal is sourced from PubChem (CID 25108331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).