(2E,6S,7S,8E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-6-tri(propan-2-yl)silyloxydodeca-2,8,10-trienal

C29H56O3Si2 — CID 122392521

About (2E,6S,7S,8E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-6-tri(propan-2-yl)silyloxydodeca-2,8,10-trienal

(2E,6S,7S,8E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-6-tri(propan-2-yl)silyloxydodeca-2,8,10-trienal (PubChem CID 122392521) has the molecular formula C29H56O3Si2 and a molecular weight of 508.94 g/mol. Its IUPAC name is (2E,6S,7S,8E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-6-tri(propan-2-yl)silyloxydodeca-2,8,10-trienal.

Molecular Properties

• Compound Name: (2E,6S,7S,8E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-6-tri(propan-2-yl)silyloxydodeca-2,8,10-trienal
• PubChem CID: 122392521
• Molecular Formula: C29H56O3Si2
• Molecular Weight: 508.94 g/mol
• Exact Mass: 508.38
• IUPAC Name: (2E,6S,7S,8E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-6-tri(propan-2-yl)silyloxydodeca-2,8,10-trienal
• SMILES: C/C(=C\C=O)CC[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)/C=C/C=C/CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C29H56O3Si2/c1-23(2)34(24(3)4,25(5)6)32-28(19-18-26(7)20-21-30)27(8)17-15-14-16-22-31-33(12,13)29(9,10)11/h14-17,20-21,23-25,27-28H,18-19,22H2,1-13H3/b16-14+,17-15+,26-20+/t27-,28-/m0/s1
• InChIKey: NWLYFCHLOQDCCF-ZUXWKEEPSA-N
• XLogP: 9.24
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.94
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,6S,7S,8E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-6-tri(propan-2-yl)silyloxydodeca-2,8,10-trienal?

The IUPAC name of (2E,6S,7S,8E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-6-tri(propan-2-yl)silyloxydodeca-2,8,10-trienal (CID 122392521) is (2E,6S,7S,8E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-6-tri(propan-2-yl)silyloxydodeca-2,8,10-trienal.

What is the SMILES notation for (2E,6S,7S,8E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-6-tri(propan-2-yl)silyloxydodeca-2,8,10-trienal?

The canonical SMILES for (2E,6S,7S,8E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-6-tri(propan-2-yl)silyloxydodeca-2,8,10-trienal is C/C(=C\C=O)CC[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)/C=C/C=C/CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of (2E,6S,7S,8E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-6-tri(propan-2-yl)silyloxydodeca-2,8,10-trienal?

The InChIKey is NWLYFCHLOQDCCF-ZUXWKEEPSA-N. The full InChI is InChI=1S/C29H56O3Si2/c1-23(2)34(24(3)4,25(5)6)32-28(19-18-26(7)20-21-30)27(8)17-15-14-16-22-31-33(12,13)29(9,10)11/h14-17,20-21,23-25,27-28H,18-19,22H2,1-13H3/b16-14+,17-15+,26-20+/t27-,28-/m0/s1.

What are the key properties of (2E,6S,7S,8E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-6-tri(propan-2-yl)silyloxydodeca-2,8,10-trienal?

(2E,6S,7S,8E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-6-tri(propan-2-yl)silyloxydodeca-2,8,10-trienal has a molecular weight of 508.94 g/mol, XLogP of 9.24, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,6S,7S,8E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-6-tri(propan-2-yl)silyloxydodeca-2,8,10-trienal is sourced from PubChem (CID 122392521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).