[6-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-2-[4-(prop-2-enoyloxymethoxy)phenyl]ethenyl]benzoate

C43H36O14 — CID 59583961

About [6-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-2-[4-(prop-2-enoyloxymethoxy)phenyl]ethenyl]benzoate

[6-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-2-[4-(prop-2-enoyloxymethoxy)phenyl]ethenyl]benzoate (PubChem CID 59583961) has the molecular formula C43H36O14 and a molecular weight of 776.75 g/mol. Its IUPAC name is [6-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-2-[4-(prop-2-enoyloxymethoxy)phenyl]ethenyl]benzoate.

Molecular Properties

• Compound Name: [6-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-2-[4-(prop-2-enoyloxymethoxy)phenyl]ethenyl]benzoate
• PubChem CID: 59583961
• Molecular Formula: C43H36O14
• Molecular Weight: 776.75 g/mol
• Exact Mass: 776.21
• IUPAC Name: [6-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-2-[4-(prop-2-enoyloxymethoxy)phenyl]ethenyl]benzoate
• SMILES: C=CC(=O)OCOc1ccc(/C=C/c2ccc(C(=O)OC3COC4C(OC(=O)c5ccc(OC(=O)c6ccc(OCOC(=O)C=C)cc6)cc5)COC34)cc2)cc1
• InChI: InChI=1S/C43H36O14/c1-3-37(44)53-25-51-32-17-9-28(10-18-32)6-5-27-7-11-29(12-8-27)42(47)56-35-23-49-40-36(24-50-39(35)40)57-43(48)31-15-21-34(22-16-31)55-41(46)30-13-19-33(20-14-30)52-26-54-38(45)4-2/h3-22,35-36,39-40H,1-2,23-26H2/b6-5+
• InChIKey: WHADAAFGVVPZMW-AATRIKPKSA-N
• XLogP: 5.76
• TPSA: 168.42 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	776.75
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-2-[4-(prop-2-enoyloxymethoxy)phenyl]ethenyl]benzoate?

The IUPAC name of [6-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-2-[4-(prop-2-enoyloxymethoxy)phenyl]ethenyl]benzoate (CID 59583961) is [6-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-2-[4-(prop-2-enoyloxymethoxy)phenyl]ethenyl]benzoate.

What is the SMILES notation for [6-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-2-[4-(prop-2-enoyloxymethoxy)phenyl]ethenyl]benzoate?

The canonical SMILES for [6-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-2-[4-(prop-2-enoyloxymethoxy)phenyl]ethenyl]benzoate is C=CC(=O)OCOc1ccc(/C=C/c2ccc(C(=O)OC3COC4C(OC(=O)c5ccc(OC(=O)c6ccc(OCOC(=O)C=C)cc6)cc5)COC34)cc2)cc1.

What is the InChIKey of [6-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-2-[4-(prop-2-enoyloxymethoxy)phenyl]ethenyl]benzoate?

The InChIKey is WHADAAFGVVPZMW-AATRIKPKSA-N. The full InChI is InChI=1S/C43H36O14/c1-3-37(44)53-25-51-32-17-9-28(10-18-32)6-5-27-7-11-29(12-8-27)42(47)56-35-23-49-40-36(24-50-39(35)40)57-43(48)31-15-21-34(22-16-31)55-41(46)30-13-19-33(20-14-30)52-26-54-38(45)4-2/h3-22,35-36,39-40H,1-2,23-26H2/b6-5+.

What are the key properties of [6-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-2-[4-(prop-2-enoyloxymethoxy)phenyl]ethenyl]benzoate?

[6-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-2-[4-(prop-2-enoyloxymethoxy)phenyl]ethenyl]benzoate has a molecular weight of 776.75 g/mol, XLogP of 5.76, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-2-[4-(prop-2-enoyloxymethoxy)phenyl]ethenyl]benzoate is sourced from PubChem (CID 59583961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).