8a-methyl-3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one

C28H38N2O3 — CID 4839338

About 8a-methyl-3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one

8a-methyl-3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one (PubChem CID 4839338) has the molecular formula C28H38N2O3 and a molecular weight of 450.62 g/mol. Its IUPAC name is 8a-methyl-3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one.

Molecular Properties

• Compound Name: 8a-methyl-3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
• PubChem CID: 4839338
• Molecular Formula: C28H38N2O3
• Molecular Weight: 450.62 g/mol
• Exact Mass: 450.29
• IUPAC Name: 8a-methyl-3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
• SMILES: CC12CCCC3(CO3)C1CC1C(C2)OC(=O)C1CN1CCN(CC=Cc2ccccc2)CC1
• InChI: InChI=1S/C28H38N2O3/c1-27-10-6-11-28(20-32-28)25(27)17-22-23(26(31)33-24(22)18-27)19-30-15-13-29(14-16-30)12-5-9-21-7-3-2-4-8-21/h2-5,7-9,22-25H,6,10-20H2,1H3
• InChIKey: ROHRUTAYOFATLK-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 45.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.62
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8a-methyl-3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?

The IUPAC name of 8a-methyl-3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one (CID 4839338) is 8a-methyl-3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one.

What is the SMILES notation for 8a-methyl-3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?

The canonical SMILES for 8a-methyl-3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one is CC12CCCC3(CO3)C1CC1C(C2)OC(=O)C1CN1CCN(CC=Cc2ccccc2)CC1.

What is the InChIKey of 8a-methyl-3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?

The InChIKey is ROHRUTAYOFATLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O3/c1-27-10-6-11-28(20-32-28)25(27)17-22-23(26(31)33-24(22)18-27)19-30-15-13-29(14-16-30)12-5-9-21-7-3-2-4-8-21/h2-5,7-9,22-25H,6,10-20H2,1H3.

What are the key properties of 8a-methyl-3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?

8a-methyl-3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one has a molecular weight of 450.62 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8a-methyl-3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one is sourced from PubChem (CID 4839338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).