(2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-(18F)fluoro-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C23H26FNO8 — CID 46852830

About (2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-(18F)fluoro-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-(18F)fluoro-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 46852830) has the molecular formula C23H26FNO8 and a molecular weight of 462.46 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-(18F)fluoro-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-(18F)fluoro-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 46852830
• Molecular Formula: C23H26FNO8
• Molecular Weight: 462.46 g/mol
• Exact Mass: 462.17
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-(18F)fluoro-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CN1CC[C@]23c4c5ccc([18F])c4O[C@H]2[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5
• InChI: InChI=1S/C23H26FNO8/c1-25-7-6-23-10-3-5-13(31-22-17(28)15(26)16(27)19(33-22)21(29)30)20(23)32-18-11(24)4-2-9(14(18)23)8-12(10)25/h2-5,10,12-13,15-17,19-20,22,26-28H,6-8H2,1H3,(H,29,30)/t10-,12+,13-,15-,16-,17+,19-,20-,22+,23-/m0/s1/i24-1
• InChIKey: KBTIMBGOMWZKNQ-BMFVIPABSA-N
• XLogP: -0.45
• TPSA: 128.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.46
LogP ≤ 5	-0.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-(18F)fluoro-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-(18F)fluoro-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 46852830) is (2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-(18F)fluoro-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-(18F)fluoro-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-(18F)fluoro-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CN1CC[C@]23c4c5ccc([18F])c4O[C@H]2[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5.

What is the InChIKey of (2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-(18F)fluoro-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is KBTIMBGOMWZKNQ-BMFVIPABSA-N. The full InChI is InChI=1S/C23H26FNO8/c1-25-7-6-23-10-3-5-13(31-22-17(28)15(26)16(27)19(33-22)21(29)30)20(23)32-18-11(24)4-2-9(14(18)23)8-12(10)25/h2-5,10,12-13,15-17,19-20,22,26-28H,6-8H2,1H3,(H,29,30)/t10-,12+,13-,15-,16-,17+,19-,20-,22+,23-/m0/s1/i24-1.

What are the key properties of (2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-(18F)fluoro-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-(18F)fluoro-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 462.46 g/mol, XLogP of -0.45, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-(18F)fluoro-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 46852830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).