5-O-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C24H28N2O8 — CID 14748231

About 5-O-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

5-O-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 14748231) has the molecular formula C24H28N2O8 and a molecular weight of 472.49 g/mol. Its IUPAC name is 5-O-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 14748231
• Molecular Formula: C24H28N2O8
• Molecular Weight: 472.49 g/mol
• Exact Mass: 472.18
• IUPAC Name: 5-O-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OCC2COC3(CCCC3)O2)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C24H28N2O8/c1-14-19(22(27)31-3)21(16-7-6-8-17(11-16)26(29)30)20(15(2)25-14)23(28)32-12-18-13-33-24(34-18)9-4-5-10-24/h6-8,11,18,21,25H,4-5,9-10,12-13H2,1-3H3
• InChIKey: RZOFDSRAPFFUDV-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 126.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.49
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-O-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 14748231) is 5-O-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 5-O-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 5-O-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OCC2COC3(CCCC3)O2)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 5-O-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is RZOFDSRAPFFUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O8/c1-14-19(22(27)31-3)21(16-7-6-8-17(11-16)26(29)30)20(15(2)25-14)23(28)32-12-18-13-33-24(34-18)9-4-5-10-24/h6-8,11,18,21,25H,4-5,9-10,12-13H2,1-3H3.

What are the key properties of 5-O-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

5-O-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 472.49 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 14748231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).