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

C36H44F3N2O6+ — CID 56988341

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

[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-[[3-hydroxy-3-phenyl-2-(trifluoromethoxy)prop-2-enoyl]amino]-3-(2-methylpropyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate (PubChem CID 56988341) has the molecular formula C36H44F3N2O6+ and a molecular weight of 657.75 g/mol. Its IUPAC name is [(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-[[3-hydroxy-3-phenyl-2-(trifluoromethoxy)prop-2-enoyl]amino]-3-(2-methylpropyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate.

Molecular Properties

• Compound Name: [(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-[[3-hydroxy-3-phenyl-2-(trifluoromethoxy)prop-2-enoyl]amino]-3-(2-methylpropyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate
• PubChem CID: 56988341
• Molecular Formula: C36H44F3N2O6+
• Molecular Weight: 657.75 g/mol
• Exact Mass: 657.31
• IUPAC Name: [(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-[[3-hydroxy-3-phenyl-2-(trifluoromethoxy)prop-2-enoyl]amino]-3-(2-methylpropyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate
• SMILES: CC(=O)OC1(NC(=O)C(OC(F)(F)F)=C(O)c2ccccc2)C=CC2=C3C1O[C@H]1CCC[C@H]4[C@@H](C2)[N+](CC(C)C)(CC2CC2)CC[C@]314
• InChI: InChI=1S/C36H43F3N2O6/c1-21(2)19-41(20-23-12-13-23)17-16-34-26-10-7-11-28(34)45-32-29(34)25(18-27(26)41)14-15-35(32,46-22(3)42)40-33(44)31(47-36(37,38)39)30(43)24-8-5-4-6-9-24/h4-6,8-9,14-15,21,23,26-28,32H,7,10-13,16-20H2,1-3H3,(H-,40,43,44)/p+1/t26-,27+,28-,32?,34+,35?,41?/m0/s1
• InChIKey: VZBAMXBTELQHAO-PNDKPLDESA-O
• XLogP: 6.30
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.75
LogP ≤ 5	6.30
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-[[3-hydroxy-3-phenyl-2-(trifluoromethoxy)prop-2-enoyl]amino]-3-(2-methylpropyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate (CID 56988341) is [(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-[[3-hydroxy-3-phenyl-2-(trifluoromethoxy)prop-2-enoyl]amino]-3-(2-methylpropyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate.

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

The canonical SMILES for [(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-[[3-hydroxy-3-phenyl-2-(trifluoromethoxy)prop-2-enoyl]amino]-3-(2-methylpropyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate is CC(=O)OC1(NC(=O)C(OC(F)(F)F)=C(O)c2ccccc2)C=CC2=C3C1O[C@H]1CCC[C@H]4[C@@H](C2)[N+](CC(C)C)(CC2CC2)CC[C@]314.

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

The InChIKey is VZBAMXBTELQHAO-PNDKPLDESA-O. The full InChI is InChI=1S/C36H43F3N2O6/c1-21(2)19-41(20-23-12-13-23)17-16-34-26-10-7-11-28(34)45-32-29(34)25(18-27(26)41)14-15-35(32,46-22(3)42)40-33(44)31(47-36(37,38)39)30(43)24-8-5-4-6-9-24/h4-6,8-9,14-15,21,23,26-28,32H,7,10-13,16-20H2,1-3H3,(H-,40,43,44)/p+1/t26-,27+,28-,32?,34+,35?,41?/m0/s1.

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

[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-[[3-hydroxy-3-phenyl-2-(trifluoromethoxy)prop-2-enoyl]amino]-3-(2-methylpropyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate has a molecular weight of 657.75 g/mol, XLogP of 6.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-[[3-hydroxy-3-phenyl-2-(trifluoromethoxy)prop-2-enoyl]amino]-3-(2-methylpropyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate is sourced from PubChem (CID 56988341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).