methyl (3R)-6-[[(1R)-4-(2,3-dihydro-1-benzofuran-5-yloxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]spiro[2H-1-benzofuran-1-ium-3,2'-cyclopropane]-1'-carboxylate

C29H26FO6+ — CID 144638192

About methyl (3R)-6-[[(1R)-4-(2,3-dihydro-1-benzofuran-5-yloxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]spiro[2H-1-benzofuran-1-ium-3,2'-cyclopropane]-1'-carboxylate

methyl (3R)-6-[[(1R)-4-(2,3-dihydro-1-benzofuran-5-yloxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]spiro[2H-1-benzofuran-1-ium-3,2'-cyclopropane]-1'-carboxylate (PubChem CID 144638192) has the molecular formula C29H26FO6+ and a molecular weight of 489.52 g/mol. Its IUPAC name is methyl (3R)-6-[[(1R)-4-(2,3-dihydro-1-benzofuran-5-yloxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]spiro[2H-1-benzofuran-1-ium-3,2'-cyclopropane]-1'-carboxylate.

Molecular Properties

• Compound Name: methyl (3R)-6-[[(1R)-4-(2,3-dihydro-1-benzofuran-5-yloxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]spiro[2H-1-benzofuran-1-ium-3,2'-cyclopropane]-1'-carboxylate
• PubChem CID: 144638192
• Molecular Formula: C29H26FO6+
• Molecular Weight: 489.52 g/mol
• Exact Mass: 489.17
• IUPAC Name: methyl (3R)-6-[[(1R)-4-(2,3-dihydro-1-benzofuran-5-yloxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]spiro[2H-1-benzofuran-1-ium-3,2'-cyclopropane]-1'-carboxylate
• SMILES: COC(=O)C1C[C@@]12C[OH+]c1cc(O[C@@H]3CCc4c(Oc5ccc6c(c5)CCO6)ccc(F)c43)ccc12
• InChI: InChI=1S/C29H25FO6/c1-32-28(31)21-14-29(21)15-34-26-13-18(2-5-20(26)29)36-25-8-4-19-24(9-6-22(30)27(19)25)35-17-3-7-23-16(12-17)10-11-33-23/h2-3,5-7,9,12-13,21,25H,4,8,10-11,14-15H2,1H3/p+1/t21?,25-,29+/m1/s1
• InChIKey: VYHUMCHGBODAGI-RMPZQUOJSA-O
• XLogP: 5.30
• TPSA: 66.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.52
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-6-[[(1R)-4-(2,3-dihydro-1-benzofuran-5-yloxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]spiro[2H-1-benzofuran-1-ium-3,2'-cyclopropane]-1'-carboxylate?

The IUPAC name of methyl (3R)-6-[[(1R)-4-(2,3-dihydro-1-benzofuran-5-yloxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]spiro[2H-1-benzofuran-1-ium-3,2'-cyclopropane]-1'-carboxylate (CID 144638192) is methyl (3R)-6-[[(1R)-4-(2,3-dihydro-1-benzofuran-5-yloxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]spiro[2H-1-benzofuran-1-ium-3,2'-cyclopropane]-1'-carboxylate.

What is the SMILES notation for methyl (3R)-6-[[(1R)-4-(2,3-dihydro-1-benzofuran-5-yloxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]spiro[2H-1-benzofuran-1-ium-3,2'-cyclopropane]-1'-carboxylate?

The canonical SMILES for methyl (3R)-6-[[(1R)-4-(2,3-dihydro-1-benzofuran-5-yloxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]spiro[2H-1-benzofuran-1-ium-3,2'-cyclopropane]-1'-carboxylate is COC(=O)C1C[C@@]12C[OH+]c1cc(O[C@@H]3CCc4c(Oc5ccc6c(c5)CCO6)ccc(F)c43)ccc12.

What is the InChIKey of methyl (3R)-6-[[(1R)-4-(2,3-dihydro-1-benzofuran-5-yloxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]spiro[2H-1-benzofuran-1-ium-3,2'-cyclopropane]-1'-carboxylate?

The InChIKey is VYHUMCHGBODAGI-RMPZQUOJSA-O. The full InChI is InChI=1S/C29H25FO6/c1-32-28(31)21-14-29(21)15-34-26-13-18(2-5-20(26)29)36-25-8-4-19-24(9-6-22(30)27(19)25)35-17-3-7-23-16(12-17)10-11-33-23/h2-3,5-7,9,12-13,21,25H,4,8,10-11,14-15H2,1H3/p+1/t21?,25-,29+/m1/s1.

What are the key properties of methyl (3R)-6-[[(1R)-4-(2,3-dihydro-1-benzofuran-5-yloxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]spiro[2H-1-benzofuran-1-ium-3,2'-cyclopropane]-1'-carboxylate?

methyl (3R)-6-[[(1R)-4-(2,3-dihydro-1-benzofuran-5-yloxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]spiro[2H-1-benzofuran-1-ium-3,2'-cyclopropane]-1'-carboxylate has a molecular weight of 489.52 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-6-[[(1R)-4-(2,3-dihydro-1-benzofuran-5-yloxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]spiro[2H-1-benzofuran-1-ium-3,2'-cyclopropane]-1'-carboxylate is sourced from PubChem (CID 144638192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).