dimethyl 2-(6-diphenylsilyloxy-7,7-dimethylocta-2,4-dienyl)-2-(6-hydroxy-3-methylhex-3-enyl)propanedioate

C34H46O6Si — CID 173404005

About dimethyl 2-(6-diphenylsilyloxy-7,7-dimethylocta-2,4-dienyl)-2-(6-hydroxy-3-methylhex-3-enyl)propanedioate

dimethyl 2-(6-diphenylsilyloxy-7,7-dimethylocta-2,4-dienyl)-2-(6-hydroxy-3-methylhex-3-enyl)propanedioate (PubChem CID 173404005) has the molecular formula C34H46O6Si and a molecular weight of 578.82 g/mol. Its IUPAC name is dimethyl 2-(6-diphenylsilyloxy-7,7-dimethylocta-2,4-dienyl)-2-(6-hydroxy-3-methylhex-3-enyl)propanedioate.

Molecular Properties

• Compound Name: dimethyl 2-(6-diphenylsilyloxy-7,7-dimethylocta-2,4-dienyl)-2-(6-hydroxy-3-methylhex-3-enyl)propanedioate
• PubChem CID: 173404005
• Molecular Formula: C34H46O6Si
• Molecular Weight: 578.82 g/mol
• Exact Mass: 578.31
• IUPAC Name: dimethyl 2-(6-diphenylsilyloxy-7,7-dimethylocta-2,4-dienyl)-2-(6-hydroxy-3-methylhex-3-enyl)propanedioate
• SMILES: COC(=O)C(CC=CC=CC(O[SiH](c1ccccc1)c1ccccc1)C(C)(C)C)(CCC(C)=CCCO)C(=O)OC
• InChI: InChI=1S/C34H46O6Si/c1-27(17-16-26-35)23-25-34(31(36)38-5,32(37)39-6)24-15-9-14-22-30(33(2,3)4)40-41(28-18-10-7-11-19-28)29-20-12-8-13-21-29/h7-15,17-22,30,35,41H,16,23-26H2,1-6H3
• InChIKey: JFTNWPMSJLUDEA-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.82
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(6-diphenylsilyloxy-7,7-dimethylocta-2,4-dienyl)-2-(6-hydroxy-3-methylhex-3-enyl)propanedioate?

The IUPAC name of dimethyl 2-(6-diphenylsilyloxy-7,7-dimethylocta-2,4-dienyl)-2-(6-hydroxy-3-methylhex-3-enyl)propanedioate (CID 173404005) is dimethyl 2-(6-diphenylsilyloxy-7,7-dimethylocta-2,4-dienyl)-2-(6-hydroxy-3-methylhex-3-enyl)propanedioate.

What is the SMILES notation for dimethyl 2-(6-diphenylsilyloxy-7,7-dimethylocta-2,4-dienyl)-2-(6-hydroxy-3-methylhex-3-enyl)propanedioate?

The canonical SMILES for dimethyl 2-(6-diphenylsilyloxy-7,7-dimethylocta-2,4-dienyl)-2-(6-hydroxy-3-methylhex-3-enyl)propanedioate is COC(=O)C(CC=CC=CC(O[SiH](c1ccccc1)c1ccccc1)C(C)(C)C)(CCC(C)=CCCO)C(=O)OC.

What is the InChIKey of dimethyl 2-(6-diphenylsilyloxy-7,7-dimethylocta-2,4-dienyl)-2-(6-hydroxy-3-methylhex-3-enyl)propanedioate?

The InChIKey is JFTNWPMSJLUDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46O6Si/c1-27(17-16-26-35)23-25-34(31(36)38-5,32(37)39-6)24-15-9-14-22-30(33(2,3)4)40-41(28-18-10-7-11-19-28)29-20-12-8-13-21-29/h7-15,17-22,30,35,41H,16,23-26H2,1-6H3.

What are the key properties of dimethyl 2-(6-diphenylsilyloxy-7,7-dimethylocta-2,4-dienyl)-2-(6-hydroxy-3-methylhex-3-enyl)propanedioate?

dimethyl 2-(6-diphenylsilyloxy-7,7-dimethylocta-2,4-dienyl)-2-(6-hydroxy-3-methylhex-3-enyl)propanedioate has a molecular weight of 578.82 g/mol, XLogP of 4.90, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-(6-diphenylsilyloxy-7,7-dimethylocta-2,4-dienyl)-2-(6-hydroxy-3-methylhex-3-enyl)propanedioate is sourced from PubChem (CID 173404005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).