[9-methyl-7-[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate

C44H48O8 — CID 59318843

About [9-methyl-7-[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate

[9-methyl-7-[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate (PubChem CID 59318843) has the molecular formula C44H48O8 and a molecular weight of 704.86 g/mol. Its IUPAC name is [9-methyl-7-[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate.

Molecular Properties

• Compound Name: [9-methyl-7-[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate
• PubChem CID: 59318843
• Molecular Formula: C44H48O8
• Molecular Weight: 704.86 g/mol
• Exact Mass: 704.33
• IUPAC Name: [9-methyl-7-[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate
• SMILES: CC1c2cc(OC(=O)c3ccc(OCCCCCCC4CO4)cc3)ccc2-c2ccc(OC(=O)c3ccc(OCCCCCCC4CO4)cc3)cc21
• InChI: InChI=1S/C44H48O8/c1-30-41-26-35(51-43(45)31-12-16-33(17-13-31)47-24-8-4-2-6-10-37-28-49-37)20-22-39(41)40-23-21-36(27-42(30)40)52-44(46)32-14-18-34(19-15-32)48-25-9-5-3-7-11-38-29-50-38/h12-23,26-27,30,37-38H,2-11,24-25,28-29H2,1H3
• InChIKey: HWTKMFPJFHYUNR-UHFFFAOYSA-N
• XLogP: 9.71
• TPSA: 96.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.86
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-methyl-7-[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate?

The IUPAC name of [9-methyl-7-[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate (CID 59318843) is [9-methyl-7-[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate.

What is the SMILES notation for [9-methyl-7-[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate?

The canonical SMILES for [9-methyl-7-[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate is CC1c2cc(OC(=O)c3ccc(OCCCCCCC4CO4)cc3)ccc2-c2ccc(OC(=O)c3ccc(OCCCCCCC4CO4)cc3)cc21.

What is the InChIKey of [9-methyl-7-[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate?

The InChIKey is HWTKMFPJFHYUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48O8/c1-30-41-26-35(51-43(45)31-12-16-33(17-13-31)47-24-8-4-2-6-10-37-28-49-37)20-22-39(41)40-23-21-36(27-42(30)40)52-44(46)32-14-18-34(19-15-32)48-25-9-5-3-7-11-38-29-50-38/h12-23,26-27,30,37-38H,2-11,24-25,28-29H2,1H3.

What are the key properties of [9-methyl-7-[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate?

[9-methyl-7-[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate has a molecular weight of 704.86 g/mol, XLogP of 9.71, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [9-methyl-7-[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate is sourced from PubChem (CID 59318843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).