(2'S,4'S,4'aR)-2,2,2',4'-tetramethyl-8'-nitrospiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione

C19H22N2O7 — CID 11912665

About (2'S,4'S,4'aR)-2,2,2',4'-tetramethyl-8'-nitrospiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione

(2'S,4'S,4'aR)-2,2,2',4'-tetramethyl-8'-nitrospiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione (PubChem CID 11912665) has the molecular formula C19H22N2O7 and a molecular weight of 390.39 g/mol. Its IUPAC name is (2'S,4'S,4'aR)-2,2,2',4'-tetramethyl-8'-nitrospiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione.

Molecular Properties

• Compound Name: (2'S,4'S,4'aR)-2,2,2',4'-tetramethyl-8'-nitrospiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione
• PubChem CID: 11912665
• Molecular Formula: C19H22N2O7
• Molecular Weight: 390.39 g/mol
• Exact Mass: 390.14
• IUPAC Name: (2'S,4'S,4'aR)-2,2,2',4'-tetramethyl-8'-nitrospiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione
• SMILES: C[C@@H]1O[C@@H](C)CN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)OC(C)(C)OC3=O)[C@H]12
• InChI: InChI=1S/C19H22N2O7/c1-10-9-20-14-6-5-13(21(24)25)7-12(14)8-19(15(20)11(2)26-10)16(22)27-18(3,4)28-17(19)23/h5-7,10-11,15H,8-9H2,1-4H3/t10-,11-,15-/m0/s1
• InChIKey: JOVMOAWNADVGIA-PGUXBMHVSA-N
• XLogP: 1.96
• TPSA: 108.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.39
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 (2'S,4'S,4'aR)-2,2,2',4'-tetramethyl-8'-nitrospiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione?

The IUPAC name of (2'S,4'S,4'aR)-2,2,2',4'-tetramethyl-8'-nitrospiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione (CID 11912665) is (2'S,4'S,4'aR)-2,2,2',4'-tetramethyl-8'-nitrospiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione.

What is the SMILES notation for (2'S,4'S,4'aR)-2,2,2',4'-tetramethyl-8'-nitrospiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione?

The canonical SMILES for (2'S,4'S,4'aR)-2,2,2',4'-tetramethyl-8'-nitrospiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione is C[C@@H]1O[C@@H](C)CN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)OC(C)(C)OC3=O)[C@H]12.

What is the InChIKey of (2'S,4'S,4'aR)-2,2,2',4'-tetramethyl-8'-nitrospiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione?

The InChIKey is JOVMOAWNADVGIA-PGUXBMHVSA-N. The full InChI is InChI=1S/C19H22N2O7/c1-10-9-20-14-6-5-13(21(24)25)7-12(14)8-19(15(20)11(2)26-10)16(22)27-18(3,4)28-17(19)23/h5-7,10-11,15H,8-9H2,1-4H3/t10-,11-,15-/m0/s1.

What are the key properties of (2'S,4'S,4'aR)-2,2,2',4'-tetramethyl-8'-nitrospiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione?

(2'S,4'S,4'aR)-2,2,2',4'-tetramethyl-8'-nitrospiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione has a molecular weight of 390.39 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,4'S,4'aR)-2,2,2',4'-tetramethyl-8'-nitrospiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione is sourced from PubChem (CID 11912665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).