3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one

C27H39N2O3+ — CID 3950863

About 3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one

3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 3950863) has the molecular formula C27H39N2O3+ and a molecular weight of 439.62 g/mol. Its IUPAC name is 3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

• Compound Name: 3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
• PubChem CID: 3950863
• Molecular Formula: C27H39N2O3+
• Molecular Weight: 439.62 g/mol
• Exact Mass: 439.30
• IUPAC Name: 3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
• SMILES: Cc1cccc(N2CC[NH+](CC3C(=O)OC4CC5=CCCC(C)C5(C)C(O)C43)CC2)c1C
• InChI: InChI=1S/C27H38N2O3/c1-17-7-5-10-22(19(17)3)29-13-11-28(12-14-29)16-21-24-23(32-26(21)31)15-20-9-6-8-18(2)27(20,4)25(24)30/h5,7,9-10,18,21,23-25,30H,6,8,11-16H2,1-4H3/p+1
• InChIKey: IYVNGAUMUARQSV-UHFFFAOYSA-O
• XLogP: 2.29
• TPSA: 54.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.62
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?

The IUPAC name of 3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 3950863) is 3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

What is the SMILES notation for 3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?

The canonical SMILES for 3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one is Cc1cccc(N2CC[NH+](CC3C(=O)OC4CC5=CCCC(C)C5(C)C(O)C43)CC2)c1C.

What is the InChIKey of 3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?

The InChIKey is IYVNGAUMUARQSV-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H38N2O3/c1-17-7-5-10-22(19(17)3)29-13-11-28(12-14-29)16-21-24-23(32-26(21)31)15-20-9-6-8-18(2)27(20,4)25(24)30/h5,7,9-10,18,21,23-25,30H,6,8,11-16H2,1-4H3/p+1.

What are the key properties of 3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?

3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 439.62 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 3950863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).