[2-[[(4R,4aR,7aS,12bS)-9-methoxy-3,3-dimethyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]carbamoyl]-3,3,3-trifluoro-1-phenylprop-1-enyl] acetate

C31H36F3N2O5+ — CID 57204220

About [2-[[(4R,4aR,7aS,12bS)-9-methoxy-3,3-dimethyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]carbamoyl]-3,3,3-trifluoro-1-phenylprop-1-enyl] acetate

[2-[[(4R,4aR,7aS,12bS)-9-methoxy-3,3-dimethyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]carbamoyl]-3,3,3-trifluoro-1-phenylprop-1-enyl] acetate (PubChem CID 57204220) has the molecular formula C31H36F3N2O5+ and a molecular weight of 573.63 g/mol. Its IUPAC name is [2-[[(4R,4aR,7aS,12bS)-9-methoxy-3,3-dimethyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]carbamoyl]-3,3,3-trifluoro-1-phenylprop-1-enyl] acetate.

Molecular Properties

• Compound Name: [2-[[(4R,4aR,7aS,12bS)-9-methoxy-3,3-dimethyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]carbamoyl]-3,3,3-trifluoro-1-phenylprop-1-enyl] acetate
• PubChem CID: 57204220
• Molecular Formula: C31H36F3N2O5+
• Molecular Weight: 573.63 g/mol
• Exact Mass: 573.26
• IUPAC Name: [2-[[(4R,4aR,7aS,12bS)-9-methoxy-3,3-dimethyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]carbamoyl]-3,3,3-trifluoro-1-phenylprop-1-enyl] acetate
• SMILES: COC1(NC(=O)C(=C(OC(C)=O)c2ccccc2)C(F)(F)F)C=CC2=C3C1O[C@H]1CCC[C@H]4[C@@H](C2)[N+](C)(C)CC[C@]314
• InChI: InChI=1S/C31H35F3N2O5/c1-18(37)40-26(19-9-6-5-7-10-19)25(31(32,33)34)28(38)35-30(39-4)14-13-20-17-22-21-11-8-12-23-29(21,15-16-36(22,2)3)24(20)27(30)41-23/h5-7,9-10,13-14,21-23,27H,8,11-12,15-17H2,1-4H3/p+1/t21-,22+,23-,27?,29+,30?/m0/s1
• InChIKey: CMSZMLMGXJFHIO-OEZBGZBCSA-O
• XLogP: 4.65
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.63
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[(4R,4aR,7aS,12bS)-9-methoxy-3,3-dimethyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]carbamoyl]-3,3,3-trifluoro-1-phenylprop-1-enyl] acetate?

The IUPAC name of [2-[[(4R,4aR,7aS,12bS)-9-methoxy-3,3-dimethyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]carbamoyl]-3,3,3-trifluoro-1-phenylprop-1-enyl] acetate (CID 57204220) is [2-[[(4R,4aR,7aS,12bS)-9-methoxy-3,3-dimethyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]carbamoyl]-3,3,3-trifluoro-1-phenylprop-1-enyl] acetate.

What is the SMILES notation for [2-[[(4R,4aR,7aS,12bS)-9-methoxy-3,3-dimethyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]carbamoyl]-3,3,3-trifluoro-1-phenylprop-1-enyl] acetate?

The canonical SMILES for [2-[[(4R,4aR,7aS,12bS)-9-methoxy-3,3-dimethyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]carbamoyl]-3,3,3-trifluoro-1-phenylprop-1-enyl] acetate is COC1(NC(=O)C(=C(OC(C)=O)c2ccccc2)C(F)(F)F)C=CC2=C3C1O[C@H]1CCC[C@H]4[C@@H](C2)[N+](C)(C)CC[C@]314.

What is the InChIKey of [2-[[(4R,4aR,7aS,12bS)-9-methoxy-3,3-dimethyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]carbamoyl]-3,3,3-trifluoro-1-phenylprop-1-enyl] acetate?

The InChIKey is CMSZMLMGXJFHIO-OEZBGZBCSA-O. The full InChI is InChI=1S/C31H35F3N2O5/c1-18(37)40-26(19-9-6-5-7-10-19)25(31(32,33)34)28(38)35-30(39-4)14-13-20-17-22-21-11-8-12-23-29(21,15-16-36(22,2)3)24(20)27(30)41-23/h5-7,9-10,13-14,21-23,27H,8,11-12,15-17H2,1-4H3/p+1/t21-,22+,23-,27?,29+,30?/m0/s1.

What are the key properties of [2-[[(4R,4aR,7aS,12bS)-9-methoxy-3,3-dimethyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]carbamoyl]-3,3,3-trifluoro-1-phenylprop-1-enyl] acetate?

[2-[[(4R,4aR,7aS,12bS)-9-methoxy-3,3-dimethyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]carbamoyl]-3,3,3-trifluoro-1-phenylprop-1-enyl] acetate has a molecular weight of 573.63 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(4R,4aR,7aS,12bS)-9-methoxy-3,3-dimethyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]carbamoyl]-3,3,3-trifluoro-1-phenylprop-1-enyl] acetate is sourced from PubChem (CID 57204220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).