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

C25H33NO7 — CID 23546974

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

[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(1,3-benzodioxol-5-ylamino)acetate (PubChem CID 23546974) has the molecular formula C25H33NO7 and a molecular weight of 459.54 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-(1,3-benzodioxol-5-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-(1,3-benzodioxol-5-ylamino)acetate
• PubChem CID: 23546974
• Molecular Formula: C25H33NO7
• Molecular Weight: 459.54 g/mol
• Exact Mass: 459.23
• IUPAC Name: [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(1,3-benzodioxol-5-ylamino)acetate
• SMILES: COC1C(OC(=O)CNc2ccc3c(c2)OCO3)CCC2(CO2)C1C1(C)OC1CC=C(C)C
• InChI: InChI=1S/C25H33NO7/c1-15(2)5-8-20-24(3,33-20)23-22(28-4)18(9-10-25(23)13-31-25)32-21(27)12-26-16-6-7-17-19(11-16)30-14-29-17/h5-7,11,18,20,22-23,26H,8-10,12-14H2,1-4H3
• InChIKey: CFPBEIXGTYJDTK-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 91.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.54
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-(1,3-benzodioxol-5-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-(1,3-benzodioxol-5-ylamino)acetate (CID 23546974) is [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(1,3-benzodioxol-5-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-(1,3-benzodioxol-5-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-(1,3-benzodioxol-5-ylamino)acetate is COC1C(OC(=O)CNc2ccc3c(c2)OCO3)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-(1,3-benzodioxol-5-ylamino)acetate?

The InChIKey is CFPBEIXGTYJDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO7/c1-15(2)5-8-20-24(3,33-20)23-22(28-4)18(9-10-25(23)13-31-25)32-21(27)12-26-16-6-7-17-19(11-16)30-14-29-17/h5-7,11,18,20,22-23,26H,8-10,12-14H2,1-4H3.

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-(1,3-benzodioxol-5-ylamino)acetate?

[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(1,3-benzodioxol-5-ylamino)acetate has a molecular weight of 459.54 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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-(1,3-benzodioxol-5-ylamino)acetate is sourced from PubChem (CID 23546974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).