[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(3,3-dimethylbutan-2-ylamino)acetate

C24H41NO5 — CID 23547021

About [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(3,3-dimethylbutan-2-ylamino)acetate

[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(3,3-dimethylbutan-2-ylamino)acetate (PubChem CID 23547021) has the molecular formula C24H41NO5 and a molecular weight of 423.59 g/mol. Its IUPAC name is [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(3,3-dimethylbutan-2-ylamino)acetate.

Molecular Properties

• Compound Name: [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(3,3-dimethylbutan-2-ylamino)acetate
• PubChem CID: 23547021
• Molecular Formula: C24H41NO5
• Molecular Weight: 423.59 g/mol
• Exact Mass: 423.30
• IUPAC Name: [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(3,3-dimethylbutan-2-ylamino)acetate
• SMILES: COC1C(OC(=O)CNC(C)C(C)(C)C)CCC2(CO2)C1C1(C)OC1CC=C(C)C
• InChI: InChI=1S/C24H41NO5/c1-15(2)9-10-18-23(7,30-18)21-20(27-8)17(11-12-24(21)14-28-24)29-19(26)13-25-16(3)22(4,5)6/h9,16-18,20-21,25H,10-14H2,1-8H3
• InChIKey: BSDDMVVJYLDGQW-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 72.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.59
LogP ≤ 5	3.63
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 [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(3,3-dimethylbutan-2-ylamino)acetate?

The IUPAC name of [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(3,3-dimethylbutan-2-ylamino)acetate (CID 23547021) is [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(3,3-dimethylbutan-2-ylamino)acetate.

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

The canonical SMILES for [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(3,3-dimethylbutan-2-ylamino)acetate is COC1C(OC(=O)CNC(C)C(C)(C)C)CCC2(CO2)C1C1(C)OC1CC=C(C)C.

What is the InChIKey of [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(3,3-dimethylbutan-2-ylamino)acetate?

The InChIKey is BSDDMVVJYLDGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41NO5/c1-15(2)9-10-18-23(7,30-18)21-20(27-8)17(11-12-24(21)14-28-24)29-19(26)13-25-16(3)22(4,5)6/h9,16-18,20-21,25H,10-14H2,1-8H3.

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

[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(3,3-dimethylbutan-2-ylamino)acetate has a molecular weight of 423.59 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(3,3-dimethylbutan-2-ylamino)acetate is sourced from PubChem (CID 23547021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).