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

C38H28O10 — CID 88865787

IUPAC5-(2,5-dioxooxolan-3-yl)-8-[4-[hydroperoxy-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione
SMILESO=C1CC(C2CC3C(=O)OC(=O)C3c3cc(Oc4ccc(C(OO)c5ccc(/C=C/C(=O)c6ccccc6)cc5)cc4)ccc32)C(=O)O1
InChIInChI=1S/C38H28O10/c39-32(22-4-2-1-3-5-22)17-8-21-6-9-23(10-7-21)35(48-44)24-11-13-25(14-12-24)45-26-15-16-27-28(30-20-33(40)46-36(30)41)19-31-34(29(27)18-26)38(43)47-37(31)42/h1-18,28,30-31,34-35,44H,19-20H2/b17-8+
InChIKeyCBWKGYKXBVPKHV-CAOOACKPSA-N
MW644.63 g/mol
LogP6.31
Rot. Bonds9

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

5-(2,5-dioxooxolan-3-yl)-8-[4-[hydroperoxy-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione (PubChem CID 88865787) 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-[hydroperoxy-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione.

Molecular Properties

Compound Name5-(2,5-dioxooxolan-3-yl)-8-[4-[hydroperoxy-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione
PubChem CID88865787
Molecular FormulaC38H28O10
Molecular Weight644.63 g/mol
Exact Mass644.17
IUPAC Name5-(2,5-dioxooxolan-3-yl)-8-[4-[hydroperoxy-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione
SMILESO=C1CC(C2CC3C(=O)OC(=O)C3c3cc(Oc4ccc(C(OO)c5ccc(/C=C/C(=O)c6ccccc6)cc5)cc4)ccc32)C(=O)O1
InChIInChI=1S/C38H28O10/c39-32(22-4-2-1-3-5-22)17-8-21-6-9-23(10-7-21)35(48-44)24-11-13-25(14-12-24)45-26-15-16-27-28(30-20-33(40)46-36(30)41)19-31-34(29(27)18-26)38(43)47-37(31)42/h1-18,28,30-31,34-35,44H,19-20H2/b17-8+
InChIKeyCBWKGYKXBVPKHV-CAOOACKPSA-N
XLogP6.31
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.63
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dioxooxolan-3-yl)-8-[4-[hydroperoxy-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione?
The IUPAC name of 5-(2,5-dioxooxolan-3-yl)-8-[4-[hydroperoxy-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione (CID 88865787) is 5-(2,5-dioxooxolan-3-yl)-8-[4-[hydroperoxy-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]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-[hydroperoxy-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione?
The canonical SMILES for 5-(2,5-dioxooxolan-3-yl)-8-[4-[hydroperoxy-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione is O=C1CC(C2CC3C(=O)OC(=O)C3c3cc(Oc4ccc(C(OO)c5ccc(/C=C/C(=O)c6ccccc6)cc5)cc4)ccc32)C(=O)O1.
What is the InChIKey of 5-(2,5-dioxooxolan-3-yl)-8-[4-[hydroperoxy-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione?
The InChIKey is CBWKGYKXBVPKHV-CAOOACKPSA-N. The full InChI is InChI=1S/C38H28O10/c39-32(22-4-2-1-3-5-22)17-8-21-6-9-23(10-7-21)35(48-44)24-11-13-25(14-12-24)45-26-15-16-27-28(30-20-33(40)46-36(30)41)19-31-34(29(27)18-26)38(43)47-37(31)42/h1-18,28,30-31,34-35,44H,19-20H2/b17-8+.
What are the key properties of 5-(2,5-dioxooxolan-3-yl)-8-[4-[hydroperoxy-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione?
5-(2,5-dioxooxolan-3-yl)-8-[4-[hydroperoxy-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione has a molecular weight of 644.63 g/mol, XLogP of 6.31, 9 rotatable bonds, 1 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-[hydroperoxy-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione is sourced from PubChem (CID 88865787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).