[(1R,6R)-2,2-dimethyl-6-(prop-2-enoyloxymethyl)-6-[(1E,3E)-4-trimethylsilylbuta-1,3-dienyl]cyclohexyl]methyl prop-2-enoate

C23H36O4Si — CID 134948531

About [(1R,6R)-2,2-dimethyl-6-(prop-2-enoyloxymethyl)-6-[(1E,3E)-4-trimethylsilylbuta-1,3-dienyl]cyclohexyl]methyl prop-2-enoate

[(1R,6R)-2,2-dimethyl-6-(prop-2-enoyloxymethyl)-6-[(1E,3E)-4-trimethylsilylbuta-1,3-dienyl]cyclohexyl]methyl prop-2-enoate (PubChem CID 134948531) has the molecular formula C23H36O4Si and a molecular weight of 404.62 g/mol. Its IUPAC name is [(1R,6R)-2,2-dimethyl-6-(prop-2-enoyloxymethyl)-6-[(1E,3E)-4-trimethylsilylbuta-1,3-dienyl]cyclohexyl]methyl prop-2-enoate.

Molecular Properties

• Compound Name: [(1R,6R)-2,2-dimethyl-6-(prop-2-enoyloxymethyl)-6-[(1E,3E)-4-trimethylsilylbuta-1,3-dienyl]cyclohexyl]methyl prop-2-enoate
• PubChem CID: 134948531
• Molecular Formula: C23H36O4Si
• Molecular Weight: 404.62 g/mol
• Exact Mass: 404.24
• IUPAC Name: [(1R,6R)-2,2-dimethyl-6-(prop-2-enoyloxymethyl)-6-[(1E,3E)-4-trimethylsilylbuta-1,3-dienyl]cyclohexyl]methyl prop-2-enoate
• SMILES: C=CC(=O)OC[C@@H]1C(C)(C)CCC[C@]1(/C=C/C=C/[Si](C)(C)C)COC(=O)C=C
• InChI: InChI=1S/C23H36O4Si/c1-8-20(24)26-17-19-22(3,4)13-12-15-23(19,18-27-21(25)9-2)14-10-11-16-28(5,6)7/h8-11,14,16,19H,1-2,12-13,15,17-18H2,3-7H3/b14-10+,16-11+/t19-,23-/m1/s1
• InChIKey: WUIBVSHFHJALBV-KSBLIMLVSA-N
• XLogP: 5.25
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.62
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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 [(1R,6R)-2,2-dimethyl-6-(prop-2-enoyloxymethyl)-6-[(1E,3E)-4-trimethylsilylbuta-1,3-dienyl]cyclohexyl]methyl prop-2-enoate?

The IUPAC name of [(1R,6R)-2,2-dimethyl-6-(prop-2-enoyloxymethyl)-6-[(1E,3E)-4-trimethylsilylbuta-1,3-dienyl]cyclohexyl]methyl prop-2-enoate (CID 134948531) is [(1R,6R)-2,2-dimethyl-6-(prop-2-enoyloxymethyl)-6-[(1E,3E)-4-trimethylsilylbuta-1,3-dienyl]cyclohexyl]methyl prop-2-enoate.

What is the SMILES notation for [(1R,6R)-2,2-dimethyl-6-(prop-2-enoyloxymethyl)-6-[(1E,3E)-4-trimethylsilylbuta-1,3-dienyl]cyclohexyl]methyl prop-2-enoate?

The canonical SMILES for [(1R,6R)-2,2-dimethyl-6-(prop-2-enoyloxymethyl)-6-[(1E,3E)-4-trimethylsilylbuta-1,3-dienyl]cyclohexyl]methyl prop-2-enoate is C=CC(=O)OC[C@@H]1C(C)(C)CCC[C@]1(/C=C/C=C/[Si](C)(C)C)COC(=O)C=C.

What is the InChIKey of [(1R,6R)-2,2-dimethyl-6-(prop-2-enoyloxymethyl)-6-[(1E,3E)-4-trimethylsilylbuta-1,3-dienyl]cyclohexyl]methyl prop-2-enoate?

The InChIKey is WUIBVSHFHJALBV-KSBLIMLVSA-N. The full InChI is InChI=1S/C23H36O4Si/c1-8-20(24)26-17-19-22(3,4)13-12-15-23(19,18-27-21(25)9-2)14-10-11-16-28(5,6)7/h8-11,14,16,19H,1-2,12-13,15,17-18H2,3-7H3/b14-10+,16-11+/t19-,23-/m1/s1.

What are the key properties of [(1R,6R)-2,2-dimethyl-6-(prop-2-enoyloxymethyl)-6-[(1E,3E)-4-trimethylsilylbuta-1,3-dienyl]cyclohexyl]methyl prop-2-enoate?

[(1R,6R)-2,2-dimethyl-6-(prop-2-enoyloxymethyl)-6-[(1E,3E)-4-trimethylsilylbuta-1,3-dienyl]cyclohexyl]methyl prop-2-enoate has a molecular weight of 404.62 g/mol, XLogP of 5.25, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,6R)-2,2-dimethyl-6-(prop-2-enoyloxymethyl)-6-[(1E,3E)-4-trimethylsilylbuta-1,3-dienyl]cyclohexyl]methyl prop-2-enoate is sourced from PubChem (CID 134948531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).