(1S,1aS,6bR)-6-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-4-phenoxybutan-2-yl)amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid

C27H35NO6 — CID 122636647

About (1S,1aS,6bR)-6-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-4-phenoxybutan-2-yl)amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid

(1S,1aS,6bR)-6-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-4-phenoxybutan-2-yl)amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid (PubChem CID 122636647) has the molecular formula C27H35NO6 and a molecular weight of 469.58 g/mol. Its IUPAC name is (1S,1aS,6bR)-6-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-4-phenoxybutan-2-yl)amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid.

Molecular Properties

• Compound Name: (1S,1aS,6bR)-6-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-4-phenoxybutan-2-yl)amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
• PubChem CID: 122636647
• Molecular Formula: C27H35NO6
• Molecular Weight: 469.58 g/mol
• Exact Mass: 469.25
• IUPAC Name: (1S,1aS,6bR)-6-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-4-phenoxybutan-2-yl)amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
• SMILES: Cc1ccc([C@@H](C)OC[C@H](O)CNC(C)(C)CCOc2ccccc2)c2c1O[C@@H]1[C@@H](C(=O)O)[C@H]21
• InChI: InChI=1S/C27H35NO6/c1-16-10-11-20(21-22-23(26(30)31)25(22)34-24(16)21)17(2)33-15-18(29)14-28-27(3,4)12-13-32-19-8-6-5-7-9-19/h5-11,17-18,22-23,25,28-29H,12-15H2,1-4H3,(H,30,31)/t17-,18-,22+,23+,25+/m1/s1
• InChIKey: STAGSTPFHLENNN-VKPAFFLJSA-N
• XLogP: 3.83
• TPSA: 97.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.58
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S,1aS,6bR)-6-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-4-phenoxybutan-2-yl)amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?

The IUPAC name of (1S,1aS,6bR)-6-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-4-phenoxybutan-2-yl)amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid (CID 122636647) is (1S,1aS,6bR)-6-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-4-phenoxybutan-2-yl)amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid.

What is the SMILES notation for (1S,1aS,6bR)-6-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-4-phenoxybutan-2-yl)amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?

The canonical SMILES for (1S,1aS,6bR)-6-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-4-phenoxybutan-2-yl)amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid is Cc1ccc([C@@H](C)OC[C@H](O)CNC(C)(C)CCOc2ccccc2)c2c1O[C@@H]1[C@@H](C(=O)O)[C@H]21.

What is the InChIKey of (1S,1aS,6bR)-6-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-4-phenoxybutan-2-yl)amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?

The InChIKey is STAGSTPFHLENNN-VKPAFFLJSA-N. The full InChI is InChI=1S/C27H35NO6/c1-16-10-11-20(21-22-23(26(30)31)25(22)34-24(16)21)17(2)33-15-18(29)14-28-27(3,4)12-13-32-19-8-6-5-7-9-19/h5-11,17-18,22-23,25,28-29H,12-15H2,1-4H3,(H,30,31)/t17-,18-,22+,23+,25+/m1/s1.

What are the key properties of (1S,1aS,6bR)-6-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-4-phenoxybutan-2-yl)amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?

(1S,1aS,6bR)-6-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-4-phenoxybutan-2-yl)amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid has a molecular weight of 469.58 g/mol, XLogP of 3.83, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,1aS,6bR)-6-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-4-phenoxybutan-2-yl)amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid is sourced from PubChem (CID 122636647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).