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

C40H32O11 — CID 58069069

IUPAC5-(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
SMILESO=C1CC(C2CC3C(=O)OC(=O)C3c3cc(OCCOc4ccc(C(OO)c5ccc(/C=C/C(=O)c6ccccc6)cc5)cc4)ccc32)C(=O)O1
InChIInChI=1S/C40H32O11/c41-34(24-4-2-1-3-5-24)17-8-23-6-9-25(10-7-23)37(51-46)26-11-13-27(14-12-26)47-18-19-48-28-15-16-29-30(32-22-35(42)49-38(32)43)21-33-36(31(29)20-28)40(45)50-39(33)44/h1-17,20,30,32-33,36-37,46H,18-19,21-22H2/b17-8+
InChIKeyMXFOEDHEZXJKFD-CAOOACKPSA-N
MW688.69 g/mol
LogP5.98
Rot. Bonds12

About 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

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 (PubChem CID 58069069) has the molecular formula C40H32O11 and a molecular weight of 688.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID58069069
Molecular FormulaC40H32O11
Molecular Weight688.69 g/mol
Exact Mass688.19
IUPAC Name5-(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
SMILESO=C1CC(C2CC3C(=O)OC(=O)C3c3cc(OCCOc4ccc(C(OO)c5ccc(/C=C/C(=O)c6ccccc6)cc5)cc4)ccc32)C(=O)O1
InChIInChI=1S/C40H32O11/c41-34(24-4-2-1-3-5-24)17-8-23-6-9-25(10-7-23)37(51-46)26-11-13-27(14-12-26)47-18-19-48-28-15-16-29-30(32-22-35(42)49-38(32)43)21-33-36(31(29)20-28)40(45)50-39(33)44/h1-17,20,30,32-33,36-37,46H,18-19,21-22H2/b17-8+
InChIKeyMXFOEDHEZXJKFD-CAOOACKPSA-N
XLogP5.98
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500688.69
LogP ≤ 55.98
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'}

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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-[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
(E)-3-[4-[2-(4-ethenylphenoxy)ethoxy]phenyl]-1-phenylprop-2-en-1-one
CID 22026760
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
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
1,3-bis[4-(2-chloroethoxy)phenyl]prop-2-en-1-one
CID 2751350
(E)-1,3-bis[4-(2-chloroethoxy)phenyl]prop-2-en-1-one
CID 6053420

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CC(C2CC3C(=O)OC(=O)C3c3cc(OCCOc4ccc(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-[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?
The InChIKey is MXFOEDHEZXJKFD-CAOOACKPSA-N. The full InChI is InChI=1S/C40H32O11/c41-34(24-4-2-1-3-5-24)17-8-23-6-9-25(10-7-23)37(51-46)26-11-13-27(14-12-26)47-18-19-48-28-15-16-29-30(32-22-35(42)49-38(32)43)21-33-36(31(29)20-28)40(45)50-39(33)44/h1-17,20,30,32-33,36-37,46H,18-19,21-22H2/b17-8+.
What are the key properties of 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?
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 has a molecular weight of 688.69 g/mol, XLogP of 5.98, 12 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-[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 is sourced from PubChem (CID 58069069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).