2-O-tert-butyl 3-O-nonyl (3S,4aS,8aR)-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate

C24H41NO5 — CID 162432833

About 2-O-tert-butyl 3-O-nonyl (3S,4aS,8aR)-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate

2-O-tert-butyl 3-O-nonyl (3S,4aS,8aR)-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate (PubChem CID 162432833) has the molecular formula C24H41NO5 and a molecular weight of 423.59 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-nonyl (3S,4aS,8aR)-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-tert-butyl 3-O-nonyl (3S,4aS,8aR)-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate
• PubChem CID: 162432833
• Molecular Formula: C24H41NO5
• Molecular Weight: 423.59 g/mol
• Exact Mass: 423.30
• IUPAC Name: 2-O-tert-butyl 3-O-nonyl (3S,4aS,8aR)-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate
• SMILES: CCCCCCCCCOC(=O)[C@@H]1C[C@H]2CC(=O)CC[C@H]2CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C24H41NO5/c1-5-6-7-8-9-10-11-14-29-22(27)21-16-19-15-20(26)13-12-18(19)17-25(21)23(28)30-24(2,3)4/h18-19,21H,5-17H2,1-4H3/t18-,19+,21-/m0/s1
• InChIKey: DXGYLBKEZMSYRV-ZVDOUQERSA-N
• XLogP: 5.28
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.59
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 3-O-nonyl (3S,4aS,8aR)-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate?

The IUPAC name of 2-O-tert-butyl 3-O-nonyl (3S,4aS,8aR)-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate (CID 162432833) is 2-O-tert-butyl 3-O-nonyl (3S,4aS,8aR)-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate.

What is the SMILES notation for 2-O-tert-butyl 3-O-nonyl (3S,4aS,8aR)-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate?

The canonical SMILES for 2-O-tert-butyl 3-O-nonyl (3S,4aS,8aR)-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate is CCCCCCCCCOC(=O)[C@@H]1C[C@H]2CC(=O)CC[C@H]2CN1C(=O)OC(C)(C)C.

What is the InChIKey of 2-O-tert-butyl 3-O-nonyl (3S,4aS,8aR)-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate?

The InChIKey is DXGYLBKEZMSYRV-ZVDOUQERSA-N. The full InChI is InChI=1S/C24H41NO5/c1-5-6-7-8-9-10-11-14-29-22(27)21-16-19-15-20(26)13-12-18(19)17-25(21)23(28)30-24(2,3)4/h18-19,21H,5-17H2,1-4H3/t18-,19+,21-/m0/s1.

What are the key properties of 2-O-tert-butyl 3-O-nonyl (3S,4aS,8aR)-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate?

2-O-tert-butyl 3-O-nonyl (3S,4aS,8aR)-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate has a molecular weight of 423.59 g/mol, XLogP of 5.28, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-tert-butyl 3-O-nonyl (3S,4aS,8aR)-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate is sourced from PubChem (CID 162432833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).