tert-butyl 8-ethenyl-3-methoxy-2,2,3-trimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate

C20H33NO5 — CID 123459247

About tert-butyl 8-ethenyl-3-methoxy-2,2,3-trimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate

tert-butyl 8-ethenyl-3-methoxy-2,2,3-trimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate (PubChem CID 123459247) has the molecular formula C20H33NO5 and a molecular weight of 367.49 g/mol. Its IUPAC name is tert-butyl 8-ethenyl-3-methoxy-2,2,3-trimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-ethenyl-3-methoxy-2,2,3-trimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate
• PubChem CID: 123459247
• Molecular Formula: C20H33NO5
• Molecular Weight: 367.49 g/mol
• Exact Mass: 367.24
• IUPAC Name: tert-butyl 8-ethenyl-3-methoxy-2,2,3-trimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate
• SMILES: C=CC1C2OC(C)(C)C(C)(OC)OC2CN(C(=O)OC(C)(C)C)C12CC2
• InChI: InChI=1S/C20H33NO5/c1-9-13-15-14(24-19(7,23-8)18(5,6)25-15)12-21(20(13)10-11-20)16(22)26-17(2,3)4/h9,13-15H,1,10-12H2,2-8H3
• InChIKey: KLQSUPBVTWPLTB-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 57.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.49
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-ethenyl-3-methoxy-2,2,3-trimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate?

The IUPAC name of tert-butyl 8-ethenyl-3-methoxy-2,2,3-trimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate (CID 123459247) is tert-butyl 8-ethenyl-3-methoxy-2,2,3-trimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate.

What is the SMILES notation for tert-butyl 8-ethenyl-3-methoxy-2,2,3-trimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate?

The canonical SMILES for tert-butyl 8-ethenyl-3-methoxy-2,2,3-trimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate is C=CC1C2OC(C)(C)C(C)(OC)OC2CN(C(=O)OC(C)(C)C)C12CC2.

What is the InChIKey of tert-butyl 8-ethenyl-3-methoxy-2,2,3-trimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate?

The InChIKey is KLQSUPBVTWPLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO5/c1-9-13-15-14(24-19(7,23-8)18(5,6)25-15)12-21(20(13)10-11-20)16(22)26-17(2,3)4/h9,13-15H,1,10-12H2,2-8H3.

What are the key properties of tert-butyl 8-ethenyl-3-methoxy-2,2,3-trimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate?

tert-butyl 8-ethenyl-3-methoxy-2,2,3-trimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate has a molecular weight of 367.49 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-ethenyl-3-methoxy-2,2,3-trimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate is sourced from PubChem (CID 123459247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).