(2R)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde

C24H26F3NO9 — CID 159135206

About (2R)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde

(2R)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde (PubChem CID 159135206) has the molecular formula C24H26F3NO9 and a molecular weight of 529.46 g/mol. Its IUPAC name is (2R)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: (2R)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde
• PubChem CID: 159135206
• Molecular Formula: C24H26F3NO9
• Molecular Weight: 529.46 g/mol
• Exact Mass: 529.16
• IUPAC Name: (2R)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde
• SMILES: COc1ccc2c3c1O[C@H]1C(OC(=O)C[C@@H](O)C(=O)O)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.O=CC(F)(F)F
• InChI: InChI=1S/C22H25NO8.C2HF3O/c1-23-8-7-21-17-11-3-4-13(29-2)18(17)31-19(21)14(5-6-22(21,28)15(23)9-11)30-16(25)10-12(24)20(26)27;3-2(4,5)1-6/h3-5,12,15,19,24,28H,6-10H2,1-2H3,(H,26,27);1H/t12-,15-,19+,21+,22-;/m1./s1
• InChIKey: KHKBIJWOAQAIJB-YEHROBERSA-N
• XLogP: 1.10
• TPSA: 142.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.46
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	3
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 (2R)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde?

The IUPAC name of (2R)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde (CID 159135206) is (2R)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde.

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

The canonical SMILES for (2R)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde is COc1ccc2c3c1O[C@H]1C(OC(=O)C[C@@H](O)C(=O)O)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.O=CC(F)(F)F.

What is the InChIKey of (2R)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde?

The InChIKey is KHKBIJWOAQAIJB-YEHROBERSA-N. The full InChI is InChI=1S/C22H25NO8.C2HF3O/c1-23-8-7-21-17-11-3-4-13(29-2)18(17)31-19(21)14(5-6-22(21,28)15(23)9-11)30-16(25)10-12(24)20(26)27;3-2(4,5)1-6/h3-5,12,15,19,24,28H,6-10H2,1-2H3,(H,26,27);1H/t12-,15-,19+,21+,22-;/m1./s1.

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

(2R)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde has a molecular weight of 529.46 g/mol, XLogP of 1.10, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159135206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).