(8,9-dibenzoyloxy-2,3-dioxo-6-oxa-1,4-diazaspiro[4.4]nonan-7-yl)methyl benzoate

C28H22N2O9 — CID 134847513

About (8,9-dibenzoyloxy-2,3-dioxo-6-oxa-1,4-diazaspiro[4.4]nonan-7-yl)methyl benzoate

(8,9-dibenzoyloxy-2,3-dioxo-6-oxa-1,4-diazaspiro[4.4]nonan-7-yl)methyl benzoate (PubChem CID 134847513) has the molecular formula C28H22N2O9 and a molecular weight of 530.49 g/mol. Its IUPAC name is (8,9-dibenzoyloxy-2,3-dioxo-6-oxa-1,4-diazaspiro[4.4]nonan-7-yl)methyl benzoate.

Molecular Properties

• Compound Name: (8,9-dibenzoyloxy-2,3-dioxo-6-oxa-1,4-diazaspiro[4.4]nonan-7-yl)methyl benzoate
• PubChem CID: 134847513
• Molecular Formula: C28H22N2O9
• Molecular Weight: 530.49 g/mol
• Exact Mass: 530.13
• IUPAC Name: (8,9-dibenzoyloxy-2,3-dioxo-6-oxa-1,4-diazaspiro[4.4]nonan-7-yl)methyl benzoate
• SMILES: O=C1NC2(NC1=O)OC(COC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C2OC(=O)c1ccccc1
• InChI: InChI=1S/C28H22N2O9/c31-23-24(32)30-28(29-23)22(38-27(35)19-14-8-3-9-15-19)21(37-26(34)18-12-6-2-7-13-18)20(39-28)16-36-25(33)17-10-4-1-5-11-17/h1-15,20-22H,16H2,(H,29,31)(H,30,32)
• InChIKey: HSFWSXNGBICHIK-UHFFFAOYSA-N
• XLogP: 1.59
• TPSA: 146.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.49
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8,9-dibenzoyloxy-2,3-dioxo-6-oxa-1,4-diazaspiro[4.4]nonan-7-yl)methyl benzoate?

The IUPAC name of (8,9-dibenzoyloxy-2,3-dioxo-6-oxa-1,4-diazaspiro[4.4]nonan-7-yl)methyl benzoate (CID 134847513) is (8,9-dibenzoyloxy-2,3-dioxo-6-oxa-1,4-diazaspiro[4.4]nonan-7-yl)methyl benzoate.

What is the SMILES notation for (8,9-dibenzoyloxy-2,3-dioxo-6-oxa-1,4-diazaspiro[4.4]nonan-7-yl)methyl benzoate?

The canonical SMILES for (8,9-dibenzoyloxy-2,3-dioxo-6-oxa-1,4-diazaspiro[4.4]nonan-7-yl)methyl benzoate is O=C1NC2(NC1=O)OC(COC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C2OC(=O)c1ccccc1.

What is the InChIKey of (8,9-dibenzoyloxy-2,3-dioxo-6-oxa-1,4-diazaspiro[4.4]nonan-7-yl)methyl benzoate?

The InChIKey is HSFWSXNGBICHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O9/c31-23-24(32)30-28(29-23)22(38-27(35)19-14-8-3-9-15-19)21(37-26(34)18-12-6-2-7-13-18)20(39-28)16-36-25(33)17-10-4-1-5-11-17/h1-15,20-22H,16H2,(H,29,31)(H,30,32).

What are the key properties of (8,9-dibenzoyloxy-2,3-dioxo-6-oxa-1,4-diazaspiro[4.4]nonan-7-yl)methyl benzoate?

(8,9-dibenzoyloxy-2,3-dioxo-6-oxa-1,4-diazaspiro[4.4]nonan-7-yl)methyl benzoate has a molecular weight of 530.49 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (8,9-dibenzoyloxy-2,3-dioxo-6-oxa-1,4-diazaspiro[4.4]nonan-7-yl)methyl benzoate is sourced from PubChem (CID 134847513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).