(3aR,5R,8aR,9aR)-8a-methyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one chloride

C26H34ClF3N2O3 — CID 44660725

About (3aR,5R,8aR,9aR)-8a-methyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one chloride

(3aR,5R,8aR,9aR)-8a-methyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one chloride (PubChem CID 44660725) has the molecular formula C26H34ClF3N2O3 and a molecular weight of 515.02 g/mol. Its IUPAC name is (3aR,5R,8aR,9aR)-8a-methyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one chloride.

Molecular Properties

• Compound Name: (3aR,5R,8aR,9aR)-8a-methyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one chloride
• PubChem CID: 44660725
• Molecular Formula: C26H34ClF3N2O3
• Molecular Weight: 515.02 g/mol
• Exact Mass: 514.22
• IUPAC Name: (3aR,5R,8aR,9aR)-8a-methyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one chloride
• SMILES: C[C@]12CCC[C@]3(CO3)C1C[C@@H]1C(C[NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)C(=O)O[C@@H]1C2.[Cl-]
• InChI: InChI=1S/C26H33F3N2O3.ClH/c1-24-6-3-7-25(16-33-25)22(24)13-19-20(23(32)34-21(19)14-24)15-30-8-10-31(11-9-30)18-5-2-4-17(12-18)26(27,28)29;/h2,4-5,12,19-22H,3,6-11,13-16H2,1H3;1H/t19-,20?,21-,22?,24-,25+;/m1./s1
• InChIKey: QKXYCKPUWSLDRV-CUSGXOHKSA-N
• XLogP: -0.06
• TPSA: 46.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.02
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3aR,5R,8aR,9aR)-8a-methyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one chloride (CID 44660725) is (3aR,5R,8aR,9aR)-8a-methyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one chloride.

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

The canonical SMILES for (3aR,5R,8aR,9aR)-8a-methyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one chloride is C[C@]12CCC[C@]3(CO3)C1C[C@@H]1C(C[NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)C(=O)O[C@@H]1C2.[Cl-].

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

The InChIKey is QKXYCKPUWSLDRV-CUSGXOHKSA-N. The full InChI is InChI=1S/C26H33F3N2O3.ClH/c1-24-6-3-7-25(16-33-25)22(24)13-19-20(23(32)34-21(19)14-24)15-30-8-10-31(11-9-30)18-5-2-4-17(12-18)26(27,28)29;/h2,4-5,12,19-22H,3,6-11,13-16H2,1H3;1H/t19-,20?,21-,22?,24-,25+;/m1./s1.

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

(3aR,5R,8aR,9aR)-8a-methyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one chloride has a molecular weight of 515.02 g/mol, XLogP of -0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,5R,8aR,9aR)-8a-methyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one chloride is sourced from PubChem (CID 44660725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).