4-methoxy-8-methyl-5,7-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-8-(4-methyl-4-triethylsilyloxypentyl)-3-trimethylsilylbicyclo[3.3.1]non-3-ene-2,9-dione

C40H70O5Si2 — CID 78096257

About 4-methoxy-8-methyl-5,7-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-8-(4-methyl-4-triethylsilyloxypentyl)-3-trimethylsilylbicyclo[3.3.1]non-3-ene-2,9-dione

4-methoxy-8-methyl-5,7-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-8-(4-methyl-4-triethylsilyloxypentyl)-3-trimethylsilylbicyclo[3.3.1]non-3-ene-2,9-dione (PubChem CID 78096257) has the molecular formula C40H70O5Si2 and a molecular weight of 687.17 g/mol. Its IUPAC name is 4-methoxy-8-methyl-5,7-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-8-(4-methyl-4-triethylsilyloxypentyl)-3-trimethylsilylbicyclo[3.3.1]non-3-ene-2,9-dione.

Molecular Properties

• Compound Name: 4-methoxy-8-methyl-5,7-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-8-(4-methyl-4-triethylsilyloxypentyl)-3-trimethylsilylbicyclo[3.3.1]non-3-ene-2,9-dione
• PubChem CID: 78096257
• Molecular Formula: C40H70O5Si2
• Molecular Weight: 687.17 g/mol
• Exact Mass: 686.48
• IUPAC Name: 4-methoxy-8-methyl-5,7-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-8-(4-methyl-4-triethylsilyloxypentyl)-3-trimethylsilylbicyclo[3.3.1]non-3-ene-2,9-dione
• SMILES: CC[Si](CC)(CC)OC(C)(C)CCCC1(C)C(CC=C(C)C)CC2(CC=C(C)C)C(=O)C1(C(=O)C(C)C)C(=O)C([Si](C)(C)C)=C2OC
• InChI: InChI=1S/C40H70O5Si2/c1-17-47(18-2,19-3)45-37(10,11)24-20-25-38(12)31(22-21-28(4)5)27-39(26-23-29(6)7)35(44-13)32(46(14,15)16)34(42)40(38,36(39)43)33(41)30(8)9/h21,23,30-31H,17-20,22,24-27H2,1-16H3
• InChIKey: WSLYHDXETGYEEU-UHFFFAOYSA-N
• XLogP: 10.82
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.17
LogP ≤ 5	10.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', '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 4-methoxy-8-methyl-5,7-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-8-(4-methyl-4-triethylsilyloxypentyl)-3-trimethylsilylbicyclo[3.3.1]non-3-ene-2,9-dione?

The IUPAC name of 4-methoxy-8-methyl-5,7-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-8-(4-methyl-4-triethylsilyloxypentyl)-3-trimethylsilylbicyclo[3.3.1]non-3-ene-2,9-dione (CID 78096257) is 4-methoxy-8-methyl-5,7-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-8-(4-methyl-4-triethylsilyloxypentyl)-3-trimethylsilylbicyclo[3.3.1]non-3-ene-2,9-dione.

What is the SMILES notation for 4-methoxy-8-methyl-5,7-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-8-(4-methyl-4-triethylsilyloxypentyl)-3-trimethylsilylbicyclo[3.3.1]non-3-ene-2,9-dione?

The canonical SMILES for 4-methoxy-8-methyl-5,7-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-8-(4-methyl-4-triethylsilyloxypentyl)-3-trimethylsilylbicyclo[3.3.1]non-3-ene-2,9-dione is CC[Si](CC)(CC)OC(C)(C)CCCC1(C)C(CC=C(C)C)CC2(CC=C(C)C)C(=O)C1(C(=O)C(C)C)C(=O)C([Si](C)(C)C)=C2OC.

What is the InChIKey of 4-methoxy-8-methyl-5,7-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-8-(4-methyl-4-triethylsilyloxypentyl)-3-trimethylsilylbicyclo[3.3.1]non-3-ene-2,9-dione?

The InChIKey is WSLYHDXETGYEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H70O5Si2/c1-17-47(18-2,19-3)45-37(10,11)24-20-25-38(12)31(22-21-28(4)5)27-39(26-23-29(6)7)35(44-13)32(46(14,15)16)34(42)40(38,36(39)43)33(41)30(8)9/h21,23,30-31H,17-20,22,24-27H2,1-16H3.

What are the key properties of 4-methoxy-8-methyl-5,7-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-8-(4-methyl-4-triethylsilyloxypentyl)-3-trimethylsilylbicyclo[3.3.1]non-3-ene-2,9-dione?

4-methoxy-8-methyl-5,7-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-8-(4-methyl-4-triethylsilyloxypentyl)-3-trimethylsilylbicyclo[3.3.1]non-3-ene-2,9-dione has a molecular weight of 687.17 g/mol, XLogP of 10.82, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-8-methyl-5,7-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-8-(4-methyl-4-triethylsilyloxypentyl)-3-trimethylsilylbicyclo[3.3.1]non-3-ene-2,9-dione is sourced from PubChem (CID 78096257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).