[6-[4-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxybenzoate

C44H34O20 — CID 59584005

About [6-[4-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxybenzoate

[6-[4-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxybenzoate (PubChem CID 59584005) has the molecular formula C44H34O20 and a molecular weight of 882.74 g/mol. Its IUPAC name is [6-[4-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxybenzoate.

Molecular Properties

• Compound Name: [6-[4-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxybenzoate
• PubChem CID: 59584005
• Molecular Formula: C44H34O20
• Molecular Weight: 882.74 g/mol
• Exact Mass: 882.16
• IUPAC Name: [6-[4-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxybenzoate
• SMILES: C=CC(=O)OCOC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)OC3COC4C(OC(=O)c5ccc(OC(=O)c6ccc(OC(=O)OCOC(=O)C=C)cc6)cc5)COC34)cc2)cc1
• InChI: InChI=1S/C44H34O20/c1-3-35(45)55-23-57-43(51)61-31-17-9-25(10-18-31)39(47)59-29-13-5-27(6-14-29)41(49)63-33-21-53-38-34(22-54-37(33)38)64-42(50)28-7-15-30(16-8-28)60-40(48)26-11-19-32(20-12-26)62-44(52)58-24-56-36(46)4-2/h3-20,33-34,37-38H,1-2,21-24H2
• InChIKey: AITOJUXDDBGKDU-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 247.32 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.74
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

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': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[4-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxybenzoate?

The IUPAC name of [6-[4-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxybenzoate (CID 59584005) is [6-[4-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxybenzoate.

What is the SMILES notation for [6-[4-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxybenzoate?

The canonical SMILES for [6-[4-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxybenzoate is C=CC(=O)OCOC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)OC3COC4C(OC(=O)c5ccc(OC(=O)c6ccc(OC(=O)OCOC(=O)C=C)cc6)cc5)COC34)cc2)cc1.

What is the InChIKey of [6-[4-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxybenzoate?

The InChIKey is AITOJUXDDBGKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34O20/c1-3-35(45)55-23-57-43(51)61-31-17-9-25(10-18-31)39(47)59-29-13-5-27(6-14-29)41(49)63-33-21-53-38-34(22-54-37(33)38)64-42(50)28-7-15-30(16-8-28)60-40(48)26-11-19-32(20-12-26)62-44(52)58-24-56-36(46)4-2/h3-20,33-34,37-38H,1-2,21-24H2.

What are the key properties of [6-[4-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxybenzoate?

[6-[4-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxybenzoate has a molecular weight of 882.74 g/mol, XLogP of 5.08, 16 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[4-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxybenzoate is sourced from PubChem (CID 59584005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).