(1S,3E,7E,11R)-13-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethylbicyclo[9.4.0]pentadeca-3,7,13-triene-1-carbaldehyde

C24H40O2Si — CID 135086555

About (1S,3E,7E,11R)-13-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethylbicyclo[9.4.0]pentadeca-3,7,13-triene-1-carbaldehyde

(1S,3E,7E,11R)-13-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethylbicyclo[9.4.0]pentadeca-3,7,13-triene-1-carbaldehyde (PubChem CID 135086555) has the molecular formula C24H40O2Si and a molecular weight of 388.67 g/mol. Its IUPAC name is (1S,3E,7E,11R)-13-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethylbicyclo[9.4.0]pentadeca-3,7,13-triene-1-carbaldehyde.

Molecular Properties

• Compound Name: (1S,3E,7E,11R)-13-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethylbicyclo[9.4.0]pentadeca-3,7,13-triene-1-carbaldehyde
• PubChem CID: 135086555
• Molecular Formula: C24H40O2Si
• Molecular Weight: 388.67 g/mol
• Exact Mass: 388.28
• IUPAC Name: (1S,3E,7E,11R)-13-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethylbicyclo[9.4.0]pentadeca-3,7,13-triene-1-carbaldehyde
• SMILES: C/C1=C\C[C@]2(C=O)CC=C(O[Si](C)(C)C(C)(C)C)C[C@H]2CC/C(C)=C/CC1
• InChI: InChI=1S/C24H40O2Si/c1-19-9-8-10-20(2)13-15-24(18-25)16-14-22(17-21(24)12-11-19)26-27(6,7)23(3,4)5/h9,13-14,18,21H,8,10-12,15-17H2,1-7H3/b19-9+,20-13+/t21-,24-/m1/s1
• InChIKey: USQFOOGTTJDALD-UOMXEPHNSA-N
• XLogP: 7.34
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.67
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 (1S,3E,7E,11R)-13-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethylbicyclo[9.4.0]pentadeca-3,7,13-triene-1-carbaldehyde?

The IUPAC name of (1S,3E,7E,11R)-13-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethylbicyclo[9.4.0]pentadeca-3,7,13-triene-1-carbaldehyde (CID 135086555) is (1S,3E,7E,11R)-13-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethylbicyclo[9.4.0]pentadeca-3,7,13-triene-1-carbaldehyde.

What is the SMILES notation for (1S,3E,7E,11R)-13-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethylbicyclo[9.4.0]pentadeca-3,7,13-triene-1-carbaldehyde?

The canonical SMILES for (1S,3E,7E,11R)-13-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethylbicyclo[9.4.0]pentadeca-3,7,13-triene-1-carbaldehyde is C/C1=C\C[C@]2(C=O)CC=C(O[Si](C)(C)C(C)(C)C)C[C@H]2CC/C(C)=C/CC1.

What is the InChIKey of (1S,3E,7E,11R)-13-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethylbicyclo[9.4.0]pentadeca-3,7,13-triene-1-carbaldehyde?

The InChIKey is USQFOOGTTJDALD-UOMXEPHNSA-N. The full InChI is InChI=1S/C24H40O2Si/c1-19-9-8-10-20(2)13-15-24(18-25)16-14-22(17-21(24)12-11-19)26-27(6,7)23(3,4)5/h9,13-14,18,21H,8,10-12,15-17H2,1-7H3/b19-9+,20-13+/t21-,24-/m1/s1.

What are the key properties of (1S,3E,7E,11R)-13-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethylbicyclo[9.4.0]pentadeca-3,7,13-triene-1-carbaldehyde?

(1S,3E,7E,11R)-13-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethylbicyclo[9.4.0]pentadeca-3,7,13-triene-1-carbaldehyde has a molecular weight of 388.67 g/mol, XLogP of 7.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3E,7E,11R)-13-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethylbicyclo[9.4.0]pentadeca-3,7,13-triene-1-carbaldehyde is sourced from PubChem (CID 135086555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).