dimethyl 12-oxo-3,4-diphenyltricyclo[4.4.1.12,5]dodeca-3,7,9-triene-2,5-dicarboxylate

C28H24O5 — CID 12704704

IUPACdimethyl 12-oxo-3,4-diphenyltricyclo[4.4.1.12,5]dodeca-3,7,9-triene-2,5-dicarboxylate
SMILESCOC(=O)C12C(=O)C(C(=O)OC)(C(c3ccccc3)=C1c1ccccc1)C1C=CC=CC2C1
InChIInChI=1S/C28H24O5/c1-32-25(30)27-20-15-9-10-16-21(17-20)28(24(27)29,26(31)33-2)23(19-13-7-4-8-14-19)22(27)18-11-5-3-6-12-18/h3-16,20-21H,17H2,1-2H3
InChIKeyJIOFQHKMEKOFQA-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.26
Rot. Bonds4

About dimethyl 12-oxo-3,4-diphenyltricyclo[4.4.1.12,5]dodeca-3,7,9-triene-2,5-dicarboxylate

dimethyl 12-oxo-3,4-diphenyltricyclo[4.4.1.12,5]dodeca-3,7,9-triene-2,5-dicarboxylate (PubChem CID 12704704) has the molecular formula C28H24O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is dimethyl 12-oxo-3,4-diphenyltricyclo[4.4.1.12,5]dodeca-3,7,9-triene-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 12-oxo-3,4-diphenyltricyclo[4.4.1.12,5]dodeca-3,7,9-triene-2,5-dicarboxylate
PubChem CID12704704
Molecular FormulaC28H24O5
Molecular Weight440.50 g/mol
Exact Mass440.16
IUPAC Namedimethyl 12-oxo-3,4-diphenyltricyclo[4.4.1.12,5]dodeca-3,7,9-triene-2,5-dicarboxylate
SMILESCOC(=O)C12C(=O)C(C(=O)OC)(C(c3ccccc3)=C1c1ccccc1)C1C=CC=CC2C1
InChIInChI=1S/C28H24O5/c1-32-25(30)27-20-15-9-10-16-21(17-20)28(24(27)29,26(31)33-2)23(19-13-7-4-8-14-19)22(27)18-11-5-3-6-12-18/h3-16,20-21H,17H2,1-2H3
InChIKeyJIOFQHKMEKOFQA-UHFFFAOYSA-N
XLogP4.26
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl 12-oxo-3,4-diphenyltricyclo[4.4.1.12,5]dodeca-3,7,9-triene-2,5-dicarboxylate with MolForge

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Related Compounds

Methyl 5-cinnamoyl-2,2-dimethyl-4,6-dioxocyclohexanecarboxylate
CID 5718935
Diethyl 4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 611620
Dimethyl 4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate
CID 5291879
Diethyl 4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate
CID 4544964
Dimethyl 2,4-dimethyl-3-oxo-2,4-diphenylpentanedioate
CID 67631278
Dimethyl 1-(3-fluorophenyl)-4-oxocyclohexane-1,3-dicarboxylate
CID 21955159
Dimethyl 1-(2-fluorophenyl)-4-oxocyclohexane-1,3-dicarboxylate
CID 21955190
Dimethyl 1-(4-fluorophenyl)-4-oxocyclohexane-1,3-dicarboxylate
CID 21955216
Dimethyl 1-(2,4-difluorophenyl)-4-oxocyclohexane-1,3-dicarboxylate
CID 69088306
Dimethyl 4-oxo-1-[4-(trifluoromethyl)phenyl]cyclohexane-1,3-dicarboxylate
CID 90698487
Methyl 2'-fluoro-3'-methyl-2-oxospiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 164853666
methyl (4S)-2'-fluoro-3'-methyl-2-oxospiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 164853691

Frequently Asked Questions

What is the IUPAC name of dimethyl 12-oxo-3,4-diphenyltricyclo[4.4.1.12,5]dodeca-3,7,9-triene-2,5-dicarboxylate?
The IUPAC name of dimethyl 12-oxo-3,4-diphenyltricyclo[4.4.1.12,5]dodeca-3,7,9-triene-2,5-dicarboxylate (CID 12704704) is dimethyl 12-oxo-3,4-diphenyltricyclo[4.4.1.12,5]dodeca-3,7,9-triene-2,5-dicarboxylate.
What is the SMILES notation for dimethyl 12-oxo-3,4-diphenyltricyclo[4.4.1.12,5]dodeca-3,7,9-triene-2,5-dicarboxylate?
The canonical SMILES for dimethyl 12-oxo-3,4-diphenyltricyclo[4.4.1.12,5]dodeca-3,7,9-triene-2,5-dicarboxylate is COC(=O)C12C(=O)C(C(=O)OC)(C(c3ccccc3)=C1c1ccccc1)C1C=CC=CC2C1.
What is the InChIKey of dimethyl 12-oxo-3,4-diphenyltricyclo[4.4.1.12,5]dodeca-3,7,9-triene-2,5-dicarboxylate?
The InChIKey is JIOFQHKMEKOFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O5/c1-32-25(30)27-20-15-9-10-16-21(17-20)28(24(27)29,26(31)33-2)23(19-13-7-4-8-14-19)22(27)18-11-5-3-6-12-18/h3-16,20-21H,17H2,1-2H3.
What are the key properties of dimethyl 12-oxo-3,4-diphenyltricyclo[4.4.1.12,5]dodeca-3,7,9-triene-2,5-dicarboxylate?
dimethyl 12-oxo-3,4-diphenyltricyclo[4.4.1.12,5]dodeca-3,7,9-triene-2,5-dicarboxylate has a molecular weight of 440.50 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 12-oxo-3,4-diphenyltricyclo[4.4.1.12,5]dodeca-3,7,9-triene-2,5-dicarboxylate is sourced from PubChem (CID 12704704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).