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

C39H38O10 — CID 74060318

IUPAC5-(2,5-dioxooxolan-3-yl)-8-[8-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]peroxyoctoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione
SMILESO=C1CC(C2CC3C(=O)OC(=O)C3c3cc(OCCCCCCCCOOc4ccc(C=CC(=O)c5ccccc5)cc4)ccc32)C(=O)O1
InChIInChI=1S/C39H38O10/c40-34(26-10-6-5-7-11-26)19-14-25-12-15-27(16-13-25)49-46-21-9-4-2-1-3-8-20-45-28-17-18-29-30(32-24-35(41)47-37(32)42)23-33-36(31(29)22-28)39(44)48-38(33)43/h5-7,10-19,22,30,32-33,36H,1-4,8-9,20-21,23-24H2
InChIKeyPIKFZWVQNYGZLD-UHFFFAOYSA-N
MW666.72 g/mol
LogP6.67
Rot. Bonds16

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

5-(2,5-dioxooxolan-3-yl)-8-[8-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]peroxyoctoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione (PubChem CID 74060318) has the molecular formula C39H38O10 and a molecular weight of 666.72 g/mol. Its IUPAC name is 5-(2,5-dioxooxolan-3-yl)-8-[8-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]peroxyoctoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione.

Molecular Properties

Compound Name5-(2,5-dioxooxolan-3-yl)-8-[8-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]peroxyoctoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione
PubChem CID74060318
Molecular FormulaC39H38O10
Molecular Weight666.72 g/mol
Exact Mass666.25
IUPAC Name5-(2,5-dioxooxolan-3-yl)-8-[8-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]peroxyoctoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione
SMILESO=C1CC(C2CC3C(=O)OC(=O)C3c3cc(OCCCCCCCCOOc4ccc(C=CC(=O)c5ccccc5)cc4)ccc32)C(=O)O1
InChIInChI=1S/C39H38O10/c40-34(26-10-6-5-7-11-26)19-14-25-12-15-27(16-13-25)49-46-21-9-4-2-1-3-8-20-45-28-17-18-29-30(32-24-35(41)47-37(32)42)23-33-36(31(29)22-28)39(44)48-38(33)43/h5-7,10-19,22,30,32-33,36H,1-4,8-9,20-21,23-24H2
InChIKeyPIKFZWVQNYGZLD-UHFFFAOYSA-N
XLogP6.67
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.72
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}

Analyze 5-(2,5-dioxooxolan-3-yl)-8-[8-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]peroxyoctoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2,5-dioxooxolan-3-yl)-8-[6-[4-[hydroperoxy-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenoxy]hexoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione
CID 58069102
5-(2,5-dioxooxolan-3-yl)-8-[2-[4-[hydroperoxy-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenoxy]ethoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione
CID 58069069
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
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
5-(2,5-dioxooxolan-3-yl)-8-octadecoxy-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione
CID 22486579
(Z)-3-[4-[3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-1-phenylprop-2-en-1-one
CID 92531173
2,10-bis[6-[4-(3-oxo-3-phenylprop-1-enyl)phenoxy]hexoxy]-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone
CID 90887541
5-(2,5-dioxooxolan-3-yl)-8-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione
CID 22486584
1-(3-butoxyphenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681221
3-[4-(2-hydroxyethoxy)phenyl]-1-phenylprop-2-en-1-one
CID 50742117
(E)-3-[4-(3-morpholin-4-ylpropoxy)phenyl]-1-phenylprop-2-en-1-one
CID 101157228
(E)-3-[4-[10-(4-methylpiperidin-1-yl)decoxy]phenyl]-1-phenylprop-2-en-1-one
CID 24874230

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dioxooxolan-3-yl)-8-[8-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]peroxyoctoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione?
The IUPAC name of 5-(2,5-dioxooxolan-3-yl)-8-[8-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]peroxyoctoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione (CID 74060318) is 5-(2,5-dioxooxolan-3-yl)-8-[8-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]peroxyoctoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione.
What is the SMILES notation for 5-(2,5-dioxooxolan-3-yl)-8-[8-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]peroxyoctoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione?
The canonical SMILES for 5-(2,5-dioxooxolan-3-yl)-8-[8-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]peroxyoctoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione is O=C1CC(C2CC3C(=O)OC(=O)C3c3cc(OCCCCCCCCOOc4ccc(C=CC(=O)c5ccccc5)cc4)ccc32)C(=O)O1.
What is the InChIKey of 5-(2,5-dioxooxolan-3-yl)-8-[8-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]peroxyoctoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione?
The InChIKey is PIKFZWVQNYGZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38O10/c40-34(26-10-6-5-7-11-26)19-14-25-12-15-27(16-13-25)49-46-21-9-4-2-1-3-8-20-45-28-17-18-29-30(32-24-35(41)47-37(32)42)23-33-36(31(29)22-28)39(44)48-38(33)43/h5-7,10-19,22,30,32-33,36H,1-4,8-9,20-21,23-24H2.
What are the key properties of 5-(2,5-dioxooxolan-3-yl)-8-[8-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]peroxyoctoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione?
5-(2,5-dioxooxolan-3-yl)-8-[8-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]peroxyoctoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione has a molecular weight of 666.72 g/mol, XLogP of 6.67, 16 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-[8-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]peroxyoctoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione is sourced from PubChem (CID 74060318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).