[4-[2-[3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoyloxy]propoxycarbonyl]phenyl] 4-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)hexoxy]benzoate

C42H48O11 — CID 76790607

About [4-[2-[3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoyloxy]propoxycarbonyl]phenyl] 4-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)hexoxy]benzoate

[4-[2-[3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoyloxy]propoxycarbonyl]phenyl] 4-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)hexoxy]benzoate (PubChem CID 76790607) has the molecular formula C42H48O11 and a molecular weight of 728.84 g/mol. Its IUPAC name is [4-[2-[3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoyloxy]propoxycarbonyl]phenyl] 4-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)hexoxy]benzoate.

Molecular Properties

• Compound Name: [4-[2-[3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoyloxy]propoxycarbonyl]phenyl] 4-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)hexoxy]benzoate
• PubChem CID: 76790607
• Molecular Formula: C42H48O11
• Molecular Weight: 728.84 g/mol
• Exact Mass: 728.32
• IUPAC Name: [4-[2-[3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoyloxy]propoxycarbonyl]phenyl] 4-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)hexoxy]benzoate
• SMILES: CC(COC(=O)c1ccc(OC(=O)c2ccc(OCCCCCCOCC3CCC4OC4C3)cc2)cc1)OC(=O)C=Cc1ccc(OCC2CO2)cc1
• InChI: InChI=1S/C42H48O11/c1-29(51-40(43)21-9-30-6-14-35(15-7-30)48-27-37-28-49-37)25-50-41(44)32-12-18-36(19-13-32)52-42(45)33-10-16-34(17-11-33)47-23-5-3-2-4-22-46-26-31-8-20-38-39(24-31)53-38/h6-7,9-19,21,29,31,37-39H,2-5,8,20,22-28H2,1H3
• InChIKey: QQHQJVXWGLUREA-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 131.65 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.84
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 [4-[2-[3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoyloxy]propoxycarbonyl]phenyl] 4-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)hexoxy]benzoate?

The IUPAC name of [4-[2-[3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoyloxy]propoxycarbonyl]phenyl] 4-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)hexoxy]benzoate (CID 76790607) is [4-[2-[3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoyloxy]propoxycarbonyl]phenyl] 4-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)hexoxy]benzoate.

What is the SMILES notation for [4-[2-[3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoyloxy]propoxycarbonyl]phenyl] 4-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)hexoxy]benzoate?

The canonical SMILES for [4-[2-[3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoyloxy]propoxycarbonyl]phenyl] 4-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)hexoxy]benzoate is CC(COC(=O)c1ccc(OC(=O)c2ccc(OCCCCCCOCC3CCC4OC4C3)cc2)cc1)OC(=O)C=Cc1ccc(OCC2CO2)cc1.

What is the InChIKey of [4-[2-[3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoyloxy]propoxycarbonyl]phenyl] 4-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)hexoxy]benzoate?

The InChIKey is QQHQJVXWGLUREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48O11/c1-29(51-40(43)21-9-30-6-14-35(15-7-30)48-27-37-28-49-37)25-50-41(44)32-12-18-36(19-13-32)52-42(45)33-10-16-34(17-11-33)47-23-5-3-2-4-22-46-26-31-8-20-38-39(24-31)53-38/h6-7,9-19,21,29,31,37-39H,2-5,8,20,22-28H2,1H3.

What are the key properties of [4-[2-[3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoyloxy]propoxycarbonyl]phenyl] 4-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)hexoxy]benzoate?

[4-[2-[3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoyloxy]propoxycarbonyl]phenyl] 4-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)hexoxy]benzoate has a molecular weight of 728.84 g/mol, XLogP of 7.01, 21 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoyloxy]propoxycarbonyl]phenyl] 4-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)hexoxy]benzoate is sourced from PubChem (CID 76790607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).