tri(propan-2-yl)-[[(1S,3E,7E,11R)-1,4,8-trimethyl-13-bicyclo[9.4.0]pentadeca-3,7,12-trienyl]oxy]silane

C27H48OSi — CID 134979719

About tri(propan-2-yl)-[[(1S,3E,7E,11R)-1,4,8-trimethyl-13-bicyclo[9.4.0]pentadeca-3,7,12-trienyl]oxy]silane

tri(propan-2-yl)-[[(1S,3E,7E,11R)-1,4,8-trimethyl-13-bicyclo[9.4.0]pentadeca-3,7,12-trienyl]oxy]silane (PubChem CID 134979719) has the molecular formula C27H48OSi and a molecular weight of 416.77 g/mol. Its IUPAC name is tri(propan-2-yl)-[[(1S,3E,7E,11R)-1,4,8-trimethyl-13-bicyclo[9.4.0]pentadeca-3,7,12-trienyl]oxy]silane.

Molecular Properties

• Compound Name: tri(propan-2-yl)-[[(1S,3E,7E,11R)-1,4,8-trimethyl-13-bicyclo[9.4.0]pentadeca-3,7,12-trienyl]oxy]silane
• PubChem CID: 134979719
• Molecular Formula: C27H48OSi
• Molecular Weight: 416.77 g/mol
• Exact Mass: 416.35
• IUPAC Name: tri(propan-2-yl)-[[(1S,3E,7E,11R)-1,4,8-trimethyl-13-bicyclo[9.4.0]pentadeca-3,7,12-trienyl]oxy]silane
• SMILES: C/C1=C\C[C@]2(C)CCC(O[Si](C(C)C)(C(C)C)C(C)C)=C[C@H]2CC/C(C)=C/CC1
• InChI: InChI=1S/C27H48OSi/c1-20(2)29(21(3)4,22(5)6)28-26-16-18-27(9)17-15-24(8)12-10-11-23(7)13-14-25(27)19-26/h11,15,19-22,25H,10,12-14,16-18H2,1-9H3/b23-11+,24-15+/t25-,27-/m1/s1
• InChIKey: UWKYYSZPPPPMCD-OWRZWDNHSA-N
• XLogP: 9.34
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.77
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tri(propan-2-yl)-[[(1S,3E,7E,11R)-1,4,8-trimethyl-13-bicyclo[9.4.0]pentadeca-3,7,12-trienyl]oxy]silane?

The IUPAC name of tri(propan-2-yl)-[[(1S,3E,7E,11R)-1,4,8-trimethyl-13-bicyclo[9.4.0]pentadeca-3,7,12-trienyl]oxy]silane (CID 134979719) is tri(propan-2-yl)-[[(1S,3E,7E,11R)-1,4,8-trimethyl-13-bicyclo[9.4.0]pentadeca-3,7,12-trienyl]oxy]silane.

What is the SMILES notation for tri(propan-2-yl)-[[(1S,3E,7E,11R)-1,4,8-trimethyl-13-bicyclo[9.4.0]pentadeca-3,7,12-trienyl]oxy]silane?

The canonical SMILES for tri(propan-2-yl)-[[(1S,3E,7E,11R)-1,4,8-trimethyl-13-bicyclo[9.4.0]pentadeca-3,7,12-trienyl]oxy]silane is C/C1=C\C[C@]2(C)CCC(O[Si](C(C)C)(C(C)C)C(C)C)=C[C@H]2CC/C(C)=C/CC1.

What is the InChIKey of tri(propan-2-yl)-[[(1S,3E,7E,11R)-1,4,8-trimethyl-13-bicyclo[9.4.0]pentadeca-3,7,12-trienyl]oxy]silane?

The InChIKey is UWKYYSZPPPPMCD-OWRZWDNHSA-N. The full InChI is InChI=1S/C27H48OSi/c1-20(2)29(21(3)4,22(5)6)28-26-16-18-27(9)17-15-24(8)12-10-11-23(7)13-14-25(27)19-26/h11,15,19-22,25H,10,12-14,16-18H2,1-9H3/b23-11+,24-15+/t25-,27-/m1/s1.

What are the key properties of tri(propan-2-yl)-[[(1S,3E,7E,11R)-1,4,8-trimethyl-13-bicyclo[9.4.0]pentadeca-3,7,12-trienyl]oxy]silane?

tri(propan-2-yl)-[[(1S,3E,7E,11R)-1,4,8-trimethyl-13-bicyclo[9.4.0]pentadeca-3,7,12-trienyl]oxy]silane has a molecular weight of 416.77 g/mol, XLogP of 9.34, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for tri(propan-2-yl)-[[(1S,3E,7E,11R)-1,4,8-trimethyl-13-bicyclo[9.4.0]pentadeca-3,7,12-trienyl]oxy]silane is sourced from PubChem (CID 134979719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).