[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate;2,2,2-trifluoroacetaldehyde

C31H33F3N2O8 — CID 161194803

About [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate;2,2,2-trifluoroacetaldehyde

[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate;2,2,2-trifluoroacetaldehyde (PubChem CID 161194803) has the molecular formula C31H33F3N2O8 and a molecular weight of 618.61 g/mol. Its IUPAC name is [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate;2,2,2-trifluoroacetaldehyde
• PubChem CID: 161194803
• Molecular Formula: C31H33F3N2O8
• Molecular Weight: 618.61 g/mol
• Exact Mass: 618.22
• IUPAC Name: [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate;2,2,2-trifluoroacetaldehyde
• SMILES: C[C@H](NC(=O)[C@@H](O)c1ccccc1)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(CO)c5c4[C@@]2(CCN3C)[C@H]1O5.O=CC(F)(F)F
• InChI: InChI=1S/C29H32N2O7.C2HF3O/c1-16(30-26(34)23(33)17-6-4-3-5-7-17)27(35)37-20-10-11-29(36)21-14-18-8-9-19(15-32)24-22(18)28(29,25(20)38-24)12-13-31(21)2;3-2(4,5)1-6/h3-10,16,21,23,25,32-33,36H,11-15H2,1-2H3,(H,30,34);1H/t16-,21+,23-,25-,28-,29+;/m0./s1
• InChIKey: UUEWHQTXHGAFIL-WXHZJERGSA-N
• XLogP: 1.99
• TPSA: 145.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.61
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate;2,2,2-trifluoroacetaldehyde?

The IUPAC name of [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate;2,2,2-trifluoroacetaldehyde (CID 161194803) is [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate;2,2,2-trifluoroacetaldehyde is C[C@H](NC(=O)[C@@H](O)c1ccccc1)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(CO)c5c4[C@@]2(CCN3C)[C@H]1O5.O=CC(F)(F)F.

What is the InChIKey of [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate;2,2,2-trifluoroacetaldehyde?

The InChIKey is UUEWHQTXHGAFIL-WXHZJERGSA-N. The full InChI is InChI=1S/C29H32N2O7.C2HF3O/c1-16(30-26(34)23(33)17-6-4-3-5-7-17)27(35)37-20-10-11-29(36)21-14-18-8-9-19(15-32)24-22(18)28(29,25(20)38-24)12-13-31(21)2;3-2(4,5)1-6/h3-10,16,21,23,25,32-33,36H,11-15H2,1-2H3,(H,30,34);1H/t16-,21+,23-,25-,28-,29+;/m0./s1.

What are the key properties of [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate;2,2,2-trifluoroacetaldehyde?

[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate;2,2,2-trifluoroacetaldehyde has a molecular weight of 618.61 g/mol, XLogP of 1.99, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 161194803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).