[(2R,5S,9S)-2-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-1-oxaspiro[4.4]non-3-en-9-yl] benzoate

C26H22N2O6 — CID 11037840

IUPAC[(2R,5S,9S)-2-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-1-oxaspiro[4.4]non-3-en-9-yl] benzoate
SMILESO=C(O[C@H]1CCC[C@]12C=C[C@H](n1ccc(=O)n(C(=O)c3ccccc3)c1=O)O2)c1ccccc1
InChIInChI=1S/C26H22N2O6/c29-21-14-17-27(25(32)28(21)23(30)18-8-3-1-4-9-18)22-13-16-26(34-22)15-7-12-20(26)33-24(31)19-10-5-2-6-11-19/h1-6,8-11,13-14,16-17,20,22H,7,12,15H2/t20-,22+,26-/m0/s1
InChIKeyPNZOIECNCHVYNL-HXAGEGRHSA-N
MW458.47 g/mol
LogP2.93
Rot. Bonds4

About [(2R,5S,9S)-2-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-1-oxaspiro[4.4]non-3-en-9-yl] benzoate

[(2R,5S,9S)-2-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-1-oxaspiro[4.4]non-3-en-9-yl] benzoate (PubChem CID 11037840) has the molecular formula C26H22N2O6 and a molecular weight of 458.47 g/mol. Its IUPAC name is [(2R,5S,9S)-2-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-1-oxaspiro[4.4]non-3-en-9-yl] benzoate.

Molecular Properties

Compound Name[(2R,5S,9S)-2-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-1-oxaspiro[4.4]non-3-en-9-yl] benzoate
PubChem CID11037840
Molecular FormulaC26H22N2O6
Molecular Weight458.47 g/mol
Exact Mass458.15
IUPAC Name[(2R,5S,9S)-2-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-1-oxaspiro[4.4]non-3-en-9-yl] benzoate
SMILESO=C(O[C@H]1CCC[C@]12C=C[C@H](n1ccc(=O)n(C(=O)c3ccccc3)c1=O)O2)c1ccccc1
InChIInChI=1S/C26H22N2O6/c29-21-14-17-27(25(32)28(21)23(30)18-8-3-1-4-9-18)22-13-16-26(34-22)15-7-12-20(26)33-24(31)19-10-5-2-6-11-19/h1-6,8-11,13-14,16-17,20,22H,7,12,15H2/t20-,22+,26-/m0/s1
InChIKeyPNZOIECNCHVYNL-HXAGEGRHSA-N
XLogP2.93
TPSA96.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,5S,9S)-2-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-1-oxaspiro[4.4]non-3-en-9-yl] benzoate 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

3-benzoyl-1-(4-hydroxycyclohexyl)pyrimidine-2,4-dione
CID 25267898
[(1R,4S)-4-(3-benzoyl-2,4-dioxopyrimidin-1-yl)cyclohex-2-en-1-yl] 4-nitrobenzoate
CID 25267894
[(2R,3R,4R,5R)-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] benzoate
CID 169189332
3-benzoyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 59718464
[(2S,3R,4S,5S)-3,4-dibenzoyloxy-5-[3-(4-fluorobenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 4-fluorobenzoate
CID 100678580
3-benzoyl-1-[(3S)-4-methylideneoxolan-3-yl]pyrimidine-2,4-dione
CID 102372543
[(1aR,4aS,5R,8aS)-4a-methyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl] benzoate
CID 11403441
trans-diethyl (1R,2R)-4-(3-benzoyl-2,4-dioxopyrimidin-1-yl)cyclopentane-1,2-dicarboxylate
CID 71518044
1-[(3aS,6R)-4-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-3-benzoylpyrimidine-2,4-dione
CID 164941062
[(2R,3R,4R,5R)-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-4-benzoyloxy-2-[[[diethoxyphosphorylmethyl(ethoxy)phosphoryl]methyl-methoxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate
CID 11961490
[(5S,6S)-4-oxo-2-(trifluoromethyl)-1-oxaspiro[4.5]dec-2-en-6-yl] benzoate
CID 15882846
[(3R,4R,6R,7S)-6,7,8-trihydroxy-5-oxaspiro[3.4]octan-3-yl] benzoate
CID 167652206

Frequently Asked Questions

What is the IUPAC name of [(2R,5S,9S)-2-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-1-oxaspiro[4.4]non-3-en-9-yl] benzoate?
The IUPAC name of [(2R,5S,9S)-2-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-1-oxaspiro[4.4]non-3-en-9-yl] benzoate (CID 11037840) is [(2R,5S,9S)-2-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-1-oxaspiro[4.4]non-3-en-9-yl] benzoate.
What is the SMILES notation for [(2R,5S,9S)-2-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-1-oxaspiro[4.4]non-3-en-9-yl] benzoate?
The canonical SMILES for [(2R,5S,9S)-2-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-1-oxaspiro[4.4]non-3-en-9-yl] benzoate is O=C(O[C@H]1CCC[C@]12C=C[C@H](n1ccc(=O)n(C(=O)c3ccccc3)c1=O)O2)c1ccccc1.
What is the InChIKey of [(2R,5S,9S)-2-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-1-oxaspiro[4.4]non-3-en-9-yl] benzoate?
The InChIKey is PNZOIECNCHVYNL-HXAGEGRHSA-N. The full InChI is InChI=1S/C26H22N2O6/c29-21-14-17-27(25(32)28(21)23(30)18-8-3-1-4-9-18)22-13-16-26(34-22)15-7-12-20(26)33-24(31)19-10-5-2-6-11-19/h1-6,8-11,13-14,16-17,20,22H,7,12,15H2/t20-,22+,26-/m0/s1.
What are the key properties of [(2R,5S,9S)-2-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-1-oxaspiro[4.4]non-3-en-9-yl] benzoate?
[(2R,5S,9S)-2-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-1-oxaspiro[4.4]non-3-en-9-yl] benzoate has a molecular weight of 458.47 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S,9S)-2-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-1-oxaspiro[4.4]non-3-en-9-yl] benzoate is sourced from PubChem (CID 11037840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).