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

C44H40O11 — CID 58069102

IUPAC5-(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
SMILESO=C1CC(C2CC3C(=O)OC(=O)C3c3cc(OCCCCCCOc4ccc(C(OO)c5ccc(/C=C/C(=O)c6ccccc6)cc5)cc4)ccc32)C(=O)O1
InChIInChI=1S/C44H40O11/c45-38(28-8-4-3-5-9-28)21-12-27-10-13-29(14-11-27)41(55-50)30-15-17-31(18-16-30)51-22-6-1-2-7-23-52-32-19-20-33-34(36-26-39(46)53-42(36)47)25-37-40(35(33)24-32)44(49)54-43(37)48/h3-5,8-21,24,34,36-37,40-41,50H,1-2,6-7,22-23,25-26H2/b21-12+
InChIKeyORMRGKRFHQQZCM-CIAFOILYSA-N
MW744.79 g/mol
LogP7.54
Rot. Bonds16

About 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

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 (PubChem CID 58069102) has the molecular formula C44H40O11 and a molecular weight of 744.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID58069102
Molecular FormulaC44H40O11
Molecular Weight744.79 g/mol
Exact Mass744.26
IUPAC Name5-(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
SMILESO=C1CC(C2CC3C(=O)OC(=O)C3c3cc(OCCCCCCOc4ccc(C(OO)c5ccc(/C=C/C(=O)c6ccccc6)cc5)cc4)ccc32)C(=O)O1
InChIInChI=1S/C44H40O11/c45-38(28-8-4-3-5-9-28)21-12-27-10-13-29(14-11-27)41(55-50)30-15-17-31(18-16-30)51-22-6-1-2-7-23-52-32-19-20-33-34(36-26-39(46)53-42(36)47)25-37-40(35(33)24-32)44(49)54-43(37)48/h3-5,8-21,24,34,36-37,40-41,50H,1-2,6-7,22-23,25-26H2/b21-12+
InChIKeyORMRGKRFHQQZCM-CIAFOILYSA-N
XLogP7.54
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.79
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-[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 with MolForge

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Related Compounds

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-[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-[8-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]peroxyoctoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione
CID 74060318
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-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
3-[4-[6-(2,4-diaminophenoxy)hexoxy]phenyl]-1-phenylprop-2-en-1-one
CID 67045783
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
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
(E)-3-(4-ethoxyphenyl)-1-[3-[4-[3-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one
CID 167993814

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CC(C2CC3C(=O)OC(=O)C3c3cc(OCCCCCCOc4ccc(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-[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?
The InChIKey is ORMRGKRFHQQZCM-CIAFOILYSA-N. The full InChI is InChI=1S/C44H40O11/c45-38(28-8-4-3-5-9-28)21-12-27-10-13-29(14-11-27)41(55-50)30-15-17-31(18-16-30)51-22-6-1-2-7-23-52-32-19-20-33-34(36-26-39(46)53-42(36)47)25-37-40(35(33)24-32)44(49)54-43(37)48/h3-5,8-21,24,34,36-37,40-41,50H,1-2,6-7,22-23,25-26H2/b21-12+.
What are the key properties of 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?
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 has a molecular weight of 744.79 g/mol, XLogP of 7.54, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58069102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).