[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]azanium

C20H24NO4+ — CID 8024789

About [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]azanium

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]azanium (PubChem CID 8024789) has the molecular formula C20H24NO4+ and a molecular weight of 342.42 g/mol. Its IUPAC name is [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]azanium.

Molecular Properties

• Compound Name: [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]azanium
• PubChem CID: 8024789
• Molecular Formula: C20H24NO4+
• Molecular Weight: 342.42 g/mol
• Exact Mass: 342.17
• IUPAC Name: [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]azanium
• SMILES: COc1cc2c(cc1C[NH2+]C[C@@H]1COc3ccccc3O1)O[C@@H](C)C2
• InChI: InChI=1S/C20H23NO4/c1-13-7-14-8-19(22-2)15(9-20(14)24-13)10-21-11-16-12-23-17-5-3-4-6-18(17)25-16/h3-6,8-9,13,16,21H,7,10-12H2,1-2H3/p+1/t13-,16+/m0/s1
• InChIKey: NNRFGKDBEVATOH-XJKSGUPXSA-O
• XLogP: 1.92
• TPSA: 53.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	342.42
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]azanium?

The IUPAC name of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]azanium (CID 8024789) is [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]azanium.

What is the SMILES notation for [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]azanium?

The canonical SMILES for [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]azanium is COc1cc2c(cc1C[NH2+]C[C@@H]1COc3ccccc3O1)O[C@@H](C)C2.

What is the InChIKey of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]azanium?

The InChIKey is NNRFGKDBEVATOH-XJKSGUPXSA-O. The full InChI is InChI=1S/C20H23NO4/c1-13-7-14-8-19(22-2)15(9-20(14)24-13)10-21-11-16-12-23-17-5-3-4-6-18(17)25-16/h3-6,8-9,13,16,21H,7,10-12H2,1-2H3/p+1/t13-,16+/m0/s1.

What are the key properties of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]azanium?

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]azanium has a molecular weight of 342.42 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]azanium is sourced from PubChem (CID 8024789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).