[3-[[(4R,4aR,7aS,12bS)-9-hydroxy-3-(2-methylpropyl)-3-prop-2-enyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate

C35H42F3N2O6+ — CID 56977005

About [3-[[(4R,4aR,7aS,12bS)-9-hydroxy-3-(2-methylpropyl)-3-prop-2-enyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate

[3-[[(4R,4aR,7aS,12bS)-9-hydroxy-3-(2-methylpropyl)-3-prop-2-enyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate (PubChem CID 56977005) has the molecular formula C35H42F3N2O6+ and a molecular weight of 643.72 g/mol. Its IUPAC name is [3-[[(4R,4aR,7aS,12bS)-9-hydroxy-3-(2-methylpropyl)-3-prop-2-enyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate.

Molecular Properties

• Compound Name: [3-[[(4R,4aR,7aS,12bS)-9-hydroxy-3-(2-methylpropyl)-3-prop-2-enyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate
• PubChem CID: 56977005
• Molecular Formula: C35H42F3N2O6+
• Molecular Weight: 643.72 g/mol
• Exact Mass: 643.30
• IUPAC Name: [3-[[(4R,4aR,7aS,12bS)-9-hydroxy-3-(2-methylpropyl)-3-prop-2-enyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate
• SMILES: C=CC[N+]1(CC(C)C)CC[C@]23C4=C5C=CC(O)(NC(=O)C(OC(F)(F)F)=C(OC(C)=O)c6ccccc6)C4O[C@H]2CCC[C@H]3[C@H]1C5
• InChI: InChI=1S/C35H41F3N2O6/c1-5-17-40(20-21(2)3)18-16-33-25-12-9-13-27(33)45-31-28(33)24(19-26(25)40)14-15-34(31,43)39-32(42)30(46-35(36,37)38)29(44-22(4)41)23-10-7-6-8-11-23/h5-8,10-11,14-15,21,25-27,31,43H,1,9,12-13,16-20H2,2-4H3/p+1/t25-,26+,27-,31?,33+,34?,40?/m0/s1
• InChIKey: JBFSRLULTASPPH-HDUJGRJESA-O
• XLogP: 5.51
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.72
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[(4R,4aR,7aS,12bS)-9-hydroxy-3-(2-methylpropyl)-3-prop-2-enyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate?

The IUPAC name of [3-[[(4R,4aR,7aS,12bS)-9-hydroxy-3-(2-methylpropyl)-3-prop-2-enyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate (CID 56977005) is [3-[[(4R,4aR,7aS,12bS)-9-hydroxy-3-(2-methylpropyl)-3-prop-2-enyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate.

What is the SMILES notation for [3-[[(4R,4aR,7aS,12bS)-9-hydroxy-3-(2-methylpropyl)-3-prop-2-enyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate?

The canonical SMILES for [3-[[(4R,4aR,7aS,12bS)-9-hydroxy-3-(2-methylpropyl)-3-prop-2-enyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate is C=CC[N+]1(CC(C)C)CC[C@]23C4=C5C=CC(O)(NC(=O)C(OC(F)(F)F)=C(OC(C)=O)c6ccccc6)C4O[C@H]2CCC[C@H]3[C@H]1C5.

What is the InChIKey of [3-[[(4R,4aR,7aS,12bS)-9-hydroxy-3-(2-methylpropyl)-3-prop-2-enyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate?

The InChIKey is JBFSRLULTASPPH-HDUJGRJESA-O. The full InChI is InChI=1S/C35H41F3N2O6/c1-5-17-40(20-21(2)3)18-16-33-25-12-9-13-27(33)45-31-28(33)24(19-26(25)40)14-15-34(31,43)39-32(42)30(46-35(36,37)38)29(44-22(4)41)23-10-7-6-8-11-23/h5-8,10-11,14-15,21,25-27,31,43H,1,9,12-13,16-20H2,2-4H3/p+1/t25-,26+,27-,31?,33+,34?,40?/m0/s1.

What are the key properties of [3-[[(4R,4aR,7aS,12bS)-9-hydroxy-3-(2-methylpropyl)-3-prop-2-enyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate?

[3-[[(4R,4aR,7aS,12bS)-9-hydroxy-3-(2-methylpropyl)-3-prop-2-enyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate has a molecular weight of 643.72 g/mol, XLogP of 5.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(4R,4aR,7aS,12bS)-9-hydroxy-3-(2-methylpropyl)-3-prop-2-enyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate is sourced from PubChem (CID 56977005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).