1,7-diethyl-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

C25H22O4 — CID 17132275

IUPAC1,7-diethyl-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
SMILESCCC12C(=O)C(CC)(C(c3ccccc3)=C1c1ccccc1)C1C(=O)OC(=O)C12
InChIInChI=1S/C25H22O4/c1-3-24-17(15-11-7-5-8-12-15)18(16-13-9-6-10-14-16)25(4-2,23(24)28)20-19(24)21(26)29-22(20)27/h5-14,19-20H,3-4H2,1-2H3
InChIKeySYIVTYTYMUUORT-UHFFFAOYSA-N
MW386.45 g/mol
LogP4.30
Rot. Bonds4

About 1,7-diethyl-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

1,7-diethyl-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 17132275) has the molecular formula C25H22O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is 1,7-diethyl-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

Molecular Properties

Compound Name1,7-diethyl-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
PubChem CID17132275
Molecular FormulaC25H22O4
Molecular Weight386.45 g/mol
Exact Mass386.15
IUPAC Name1,7-diethyl-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
SMILESCCC12C(=O)C(CC)(C(c3ccccc3)=C1c1ccccc1)C1C(=O)OC(=O)C12
InChIInChI=1S/C25H22O4/c1-3-24-17(15-11-7-5-8-12-15)18(16-13-9-6-10-14-16)25(4-2,23(24)28)20-19(24)21(26)29-22(20)27/h5-14,19-20H,3-4H2,1-2H3
InChIKeySYIVTYTYMUUORT-UHFFFAOYSA-N
XLogP4.30
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,7-diethyl-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The IUPAC name of 1,7-diethyl-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 17132275) is 1,7-diethyl-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.
What is the SMILES notation for 1,7-diethyl-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The canonical SMILES for 1,7-diethyl-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is CCC12C(=O)C(CC)(C(c3ccccc3)=C1c1ccccc1)C1C(=O)OC(=O)C12.
What is the InChIKey of 1,7-diethyl-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The InChIKey is SYIVTYTYMUUORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O4/c1-3-24-17(15-11-7-5-8-12-15)18(16-13-9-6-10-14-16)25(4-2,23(24)28)20-19(24)21(26)29-22(20)27/h5-14,19-20H,3-4H2,1-2H3.
What are the key properties of 1,7-diethyl-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
1,7-diethyl-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione has a molecular weight of 386.45 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-diethyl-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is sourced from PubChem (CID 17132275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).