5-(2,5-dioxooxolan-3-yl)-8-[4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]methoxy]phenoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione

C38H28O10 — CID 88865786

About 5-(2,5-dioxooxolan-3-yl)-8-[4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]methoxy]phenoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione

5-(2,5-dioxooxolan-3-yl)-8-[4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]methoxy]phenoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione (PubChem CID 88865786) has the molecular formula C38H28O10 and a molecular weight of 644.63 g/mol. Its IUPAC name is 5-(2,5-dioxooxolan-3-yl)-8-[4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]methoxy]phenoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione.

Molecular Properties

• Compound Name: 5-(2,5-dioxooxolan-3-yl)-8-[4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]methoxy]phenoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione
• PubChem CID: 88865786
• Molecular Formula: C38H28O10
• Molecular Weight: 644.63 g/mol
• Exact Mass: 644.17
• IUPAC Name: 5-(2,5-dioxooxolan-3-yl)-8-[4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]methoxy]phenoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione
• SMILES: O=C1CC(C2CC3C(=O)OC(=O)C3c3cc(Oc4ccc(OCOc5ccc(/C=C/C(=O)c6ccccc6)cc5)cc4)ccc32)C(=O)O1
• InChI: InChI=1S/C38H28O10/c39-33(23-4-2-1-3-5-23)17-8-22-6-9-24(10-7-22)44-21-45-25-11-13-26(14-12-25)46-27-15-16-28-29(31-20-34(40)47-36(31)41)19-32-35(30(28)18-27)38(43)48-37(32)42/h1-18,29,31-32,35H,19-21H2/b17-8+
• InChIKey: RSSNISCJZLHMBG-CAOOACKPSA-N
• XLogP: 6.15
• TPSA: 131.50 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.63
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dioxooxolan-3-yl)-8-[4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]methoxy]phenoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione?

The IUPAC name of 5-(2,5-dioxooxolan-3-yl)-8-[4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]methoxy]phenoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione (CID 88865786) is 5-(2,5-dioxooxolan-3-yl)-8-[4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]methoxy]phenoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione.

What is the SMILES notation for 5-(2,5-dioxooxolan-3-yl)-8-[4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]methoxy]phenoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione?

The canonical SMILES for 5-(2,5-dioxooxolan-3-yl)-8-[4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]methoxy]phenoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione is O=C1CC(C2CC3C(=O)OC(=O)C3c3cc(Oc4ccc(OCOc5ccc(/C=C/C(=O)c6ccccc6)cc5)cc4)ccc32)C(=O)O1.

What is the InChIKey of 5-(2,5-dioxooxolan-3-yl)-8-[4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]methoxy]phenoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione?

The InChIKey is RSSNISCJZLHMBG-CAOOACKPSA-N. The full InChI is InChI=1S/C38H28O10/c39-33(23-4-2-1-3-5-23)17-8-22-6-9-24(10-7-22)44-21-45-25-11-13-26(14-12-25)46-27-15-16-28-29(31-20-34(40)47-36(31)41)19-32-35(30(28)18-27)38(43)48-37(32)42/h1-18,29,31-32,35H,19-21H2/b17-8+.

What are the key properties of 5-(2,5-dioxooxolan-3-yl)-8-[4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]methoxy]phenoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione?

5-(2,5-dioxooxolan-3-yl)-8-[4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]methoxy]phenoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione has a molecular weight of 644.63 g/mol, XLogP of 6.15, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,5-dioxooxolan-3-yl)-8-[4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]methoxy]phenoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione is sourced from PubChem (CID 88865786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).