[5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[(6-methoxy-3-pyridinyl)methyl]azetidine-1-carboxylate

C27H38N2O6 — CID 126573427

About [5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[(6-methoxy-3-pyridinyl)methyl]azetidine-1-carboxylate

[5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[(6-methoxy-3-pyridinyl)methyl]azetidine-1-carboxylate (PubChem CID 126573427) has the molecular formula C27H38N2O6 and a molecular weight of 486.61 g/mol. Its IUPAC name is [5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[(6-methoxy-3-pyridinyl)methyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: [5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[(6-methoxy-3-pyridinyl)methyl]azetidine-1-carboxylate
• PubChem CID: 126573427
• Molecular Formula: C27H38N2O6
• Molecular Weight: 486.61 g/mol
• Exact Mass: 486.27
• IUPAC Name: [5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[(6-methoxy-3-pyridinyl)methyl]azetidine-1-carboxylate
• SMILES: COc1ccc(CC2CN(C(=O)OC3CCC4(CO4)C(C4(C)O[C@@H]4CC=C(C)C)C3OC)C2)cn1
• InChI: InChI=1S/C27H38N2O6/c1-17(2)6-8-21-26(3,35-21)24-23(32-5)20(10-11-27(24)16-33-27)34-25(30)29-14-19(15-29)12-18-7-9-22(31-4)28-13-18/h6-7,9,13,19-21,23-24H,8,10-12,14-16H2,1-5H3/t20?,21-,23?,24?,26?,27?/m1/s1
• InChIKey: AEYOKLTZJOGJAD-RWDOMIPISA-N
• XLogP: 3.78
• TPSA: 85.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.61
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[(6-methoxy-3-pyridinyl)methyl]azetidine-1-carboxylate?

The IUPAC name of [5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[(6-methoxy-3-pyridinyl)methyl]azetidine-1-carboxylate (CID 126573427) is [5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[(6-methoxy-3-pyridinyl)methyl]azetidine-1-carboxylate.

What is the SMILES notation for [5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[(6-methoxy-3-pyridinyl)methyl]azetidine-1-carboxylate?

The canonical SMILES for [5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[(6-methoxy-3-pyridinyl)methyl]azetidine-1-carboxylate is COc1ccc(CC2CN(C(=O)OC3CCC4(CO4)C(C4(C)O[C@@H]4CC=C(C)C)C3OC)C2)cn1.

What is the InChIKey of [5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[(6-methoxy-3-pyridinyl)methyl]azetidine-1-carboxylate?

The InChIKey is AEYOKLTZJOGJAD-RWDOMIPISA-N. The full InChI is InChI=1S/C27H38N2O6/c1-17(2)6-8-21-26(3,35-21)24-23(32-5)20(10-11-27(24)16-33-27)34-25(30)29-14-19(15-29)12-18-7-9-22(31-4)28-13-18/h6-7,9,13,19-21,23-24H,8,10-12,14-16H2,1-5H3/t20?,21-,23?,24?,26?,27?/m1/s1.

What are the key properties of [5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[(6-methoxy-3-pyridinyl)methyl]azetidine-1-carboxylate?

[5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[(6-methoxy-3-pyridinyl)methyl]azetidine-1-carboxylate has a molecular weight of 486.61 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[(6-methoxy-3-pyridinyl)methyl]azetidine-1-carboxylate is sourced from PubChem (CID 126573427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).