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

C20H31NO6 — CID 126603782

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

[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-hydroxyazetidine-1-carboxylate (PubChem CID 126603782) has the molecular formula C20H31NO6 and a molecular weight of 381.47 g/mol. Its IUPAC name is [(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-hydroxyazetidine-1-carboxylate.

Molecular Properties

• Compound Name: [(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-hydroxyazetidine-1-carboxylate
• PubChem CID: 126603782
• Molecular Formula: C20H31NO6
• Molecular Weight: 381.47 g/mol
• Exact Mass: 381.22
• IUPAC Name: [(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-hydroxyazetidine-1-carboxylate
• SMILES: CO[C@H]1C(C2(C)O[C@@H]2/C=C/C(C)C)[C@]2(CC[C@H]1OC(=O)N1CCC1O)CO2
• InChI: InChI=1S/C20H31NO6/c1-12(2)5-6-14-19(3,27-14)17-16(24-4)13(7-9-20(17)11-25-20)26-18(23)21-10-8-15(21)22/h5-6,12-17,22H,7-11H2,1-4H3/b6-5+/t13-,14-,15?,16-,17?,19?,20+/m1/s1
• InChIKey: JGYFNEMKHSWRQQ-GJXLQPMLSA-N
• XLogP: 2.08
• TPSA: 84.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.47
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 [(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-hydroxyazetidine-1-carboxylate?

The IUPAC name of [(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-hydroxyazetidine-1-carboxylate (CID 126603782) is [(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-hydroxyazetidine-1-carboxylate.

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

The canonical SMILES for [(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-hydroxyazetidine-1-carboxylate is CO[C@H]1C(C2(C)O[C@@H]2/C=C/C(C)C)[C@]2(CC[C@H]1OC(=O)N1CCC1O)CO2.

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

The InChIKey is JGYFNEMKHSWRQQ-GJXLQPMLSA-N. The full InChI is InChI=1S/C20H31NO6/c1-12(2)5-6-14-19(3,27-14)17-16(24-4)13(7-9-20(17)11-25-20)26-18(23)21-10-8-15(21)22/h5-6,12-17,22H,7-11H2,1-4H3/b6-5+/t13-,14-,15?,16-,17?,19?,20+/m1/s1.

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

[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-hydroxyazetidine-1-carboxylate has a molecular weight of 381.47 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 126603782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).