4-[2-[[(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]benzoic acid;2,2,2-trifluoroacetic acid

C32H34F3NO9 — CID 123342646

About 4-[2-[[(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]benzoic acid;2,2,2-trifluoroacetic acid

4-[2-[[(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 123342646) has the molecular formula C32H34F3NO9 and a molecular weight of 633.62 g/mol. Its IUPAC name is 4-[2-[[(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[2-[[(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 123342646
• Molecular Formula: C32H34F3NO9
• Molecular Weight: 633.62 g/mol
• Exact Mass: 633.22
• IUPAC Name: 4-[2-[[(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(Cc1ccc(C(=O)O)cc1)Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H33NO7.C2HF3O2/c32-21-10-11-30(36)23-15-20-8-9-22(37-24(33)14-17-4-6-19(7-5-17)28(34)35)26-25(20)29(30,27(21)38-26)12-13-31(23)16-18-2-1-3-18;3-2(4,5)1(6)7/h4-9,18,21,23,27,32,36H,1-3,10-16H2,(H,34,35);(H,6,7)/t21-,23+,27-,29-,30+;/m0./s1
• InChIKey: FRUSGGNXECOYKF-VUCFCCPOSA-N
• XLogP: 3.48
• TPSA: 153.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.62
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[2-[[(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]benzoic acid;2,2,2-trifluoroacetic acid (CID 123342646) is 4-[2-[[(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[2-[[(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[2-[[(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]benzoic acid;2,2,2-trifluoroacetic acid is O=C(Cc1ccc(C(=O)O)cc1)Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[2-[[(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is FRUSGGNXECOYKF-VUCFCCPOSA-N. The full InChI is InChI=1S/C30H33NO7.C2HF3O2/c32-21-10-11-30(36)23-15-20-8-9-22(37-24(33)14-17-4-6-19(7-5-17)28(34)35)26-25(20)29(30,27(21)38-26)12-13-31(23)16-18-2-1-3-18;3-2(4,5)1(6)7/h4-9,18,21,23,27,32,36H,1-3,10-16H2,(H,34,35);(H,6,7)/t21-,23+,27-,29-,30+;/m0./s1.

What are the key properties of 4-[2-[[(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]benzoic acid;2,2,2-trifluoroacetic acid?

4-[2-[[(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 633.62 g/mol, XLogP of 3.48, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 123342646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).