(1R,3E,7E,11R)-4,8-dimethyl-13-tri(propan-2-yl)silyloxybicyclo[9.4.0]pentadeca-3,7,12-triene-1-carbaldehyde

C27H46O2Si — CID 11697685

About (1R,3E,7E,11R)-4,8-dimethyl-13-tri(propan-2-yl)silyloxybicyclo[9.4.0]pentadeca-3,7,12-triene-1-carbaldehyde

(1R,3E,7E,11R)-4,8-dimethyl-13-tri(propan-2-yl)silyloxybicyclo[9.4.0]pentadeca-3,7,12-triene-1-carbaldehyde (PubChem CID 11697685) has the molecular formula C27H46O2Si and a molecular weight of 430.75 g/mol. Its IUPAC name is (1R,3E,7E,11R)-4,8-dimethyl-13-tri(propan-2-yl)silyloxybicyclo[9.4.0]pentadeca-3,7,12-triene-1-carbaldehyde.

Molecular Properties

• Compound Name: (1R,3E,7E,11R)-4,8-dimethyl-13-tri(propan-2-yl)silyloxybicyclo[9.4.0]pentadeca-3,7,12-triene-1-carbaldehyde
• PubChem CID: 11697685
• Molecular Formula: C27H46O2Si
• Molecular Weight: 430.75 g/mol
• Exact Mass: 430.33
• IUPAC Name: (1R,3E,7E,11R)-4,8-dimethyl-13-tri(propan-2-yl)silyloxybicyclo[9.4.0]pentadeca-3,7,12-triene-1-carbaldehyde
• SMILES: C/C1=C\C[C@]2(C=O)CCC(O[Si](C(C)C)(C(C)C)C(C)C)=C[C@H]2CC/C(C)=C/CC1
• InChI: InChI=1S/C27H46O2Si/c1-20(2)30(21(3)4,22(5)6)29-26-15-17-27(19-28)16-14-24(8)11-9-10-23(7)12-13-25(27)18-26/h10,14,18-22,25H,9,11-13,15-17H2,1-8H3/b23-10+,24-14+/t25-,27-/m1/s1
• InChIKey: YNLONMFIYXLOKU-SIKZBOCNSA-N
• XLogP: 8.51
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.75
LogP ≤ 5	8.51
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 (1R,3E,7E,11R)-4,8-dimethyl-13-tri(propan-2-yl)silyloxybicyclo[9.4.0]pentadeca-3,7,12-triene-1-carbaldehyde?

The IUPAC name of (1R,3E,7E,11R)-4,8-dimethyl-13-tri(propan-2-yl)silyloxybicyclo[9.4.0]pentadeca-3,7,12-triene-1-carbaldehyde (CID 11697685) is (1R,3E,7E,11R)-4,8-dimethyl-13-tri(propan-2-yl)silyloxybicyclo[9.4.0]pentadeca-3,7,12-triene-1-carbaldehyde.

What is the SMILES notation for (1R,3E,7E,11R)-4,8-dimethyl-13-tri(propan-2-yl)silyloxybicyclo[9.4.0]pentadeca-3,7,12-triene-1-carbaldehyde?

The canonical SMILES for (1R,3E,7E,11R)-4,8-dimethyl-13-tri(propan-2-yl)silyloxybicyclo[9.4.0]pentadeca-3,7,12-triene-1-carbaldehyde is C/C1=C\C[C@]2(C=O)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 (1R,3E,7E,11R)-4,8-dimethyl-13-tri(propan-2-yl)silyloxybicyclo[9.4.0]pentadeca-3,7,12-triene-1-carbaldehyde?

The InChIKey is YNLONMFIYXLOKU-SIKZBOCNSA-N. The full InChI is InChI=1S/C27H46O2Si/c1-20(2)30(21(3)4,22(5)6)29-26-15-17-27(19-28)16-14-24(8)11-9-10-23(7)12-13-25(27)18-26/h10,14,18-22,25H,9,11-13,15-17H2,1-8H3/b23-10+,24-14+/t25-,27-/m1/s1.

What are the key properties of (1R,3E,7E,11R)-4,8-dimethyl-13-tri(propan-2-yl)silyloxybicyclo[9.4.0]pentadeca-3,7,12-triene-1-carbaldehyde?

(1R,3E,7E,11R)-4,8-dimethyl-13-tri(propan-2-yl)silyloxybicyclo[9.4.0]pentadeca-3,7,12-triene-1-carbaldehyde has a molecular weight of 430.75 g/mol, XLogP of 8.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3E,7E,11R)-4,8-dimethyl-13-tri(propan-2-yl)silyloxybicyclo[9.4.0]pentadeca-3,7,12-triene-1-carbaldehyde is sourced from PubChem (CID 11697685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).