(1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid

C29H37NO5 — CID 122636646

About (1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid

(1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid (PubChem CID 122636646) has the molecular formula C29H37NO5 and a molecular weight of 479.62 g/mol. Its IUPAC name is (1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]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)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
• PubChem CID: 122636646
• Molecular Formula: C29H37NO5
• Molecular Weight: 479.62 g/mol
• Exact Mass: 479.27
• IUPAC Name: (1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]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)CC2Cc3ccccc3C2)c2c1O[C@@H]1[C@@H](C(=O)O)[C@H]21
• InChI: InChI=1S/C29H37NO5/c1-16-9-10-22(23-24-25(28(32)33)27(24)35-26(16)23)17(2)34-15-21(31)14-30-29(3,4)13-18-11-19-7-5-6-8-20(19)12-18/h5-10,17-18,21,24-25,27,30-31H,11-15H2,1-4H3,(H,32,33)/t17-,21-,24+,25+,27+/m1/s1
• InChIKey: YQVJDUNPTRCCKN-RLYAHCFGSA-N
• XLogP: 4.17
• TPSA: 88.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.62
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]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)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid (CID 122636646) is (1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]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)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]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)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]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)CC2Cc3ccccc3C2)c2c1O[C@@H]1[C@@H](C(=O)O)[C@H]21.

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

The InChIKey is YQVJDUNPTRCCKN-RLYAHCFGSA-N. The full InChI is InChI=1S/C29H37NO5/c1-16-9-10-22(23-24-25(28(32)33)27(24)35-26(16)23)17(2)34-15-21(31)14-30-29(3,4)13-18-11-19-7-5-6-8-20(19)12-18/h5-10,17-18,21,24-25,27,30-31H,11-15H2,1-4H3,(H,32,33)/t17-,21-,24+,25+,27+/m1/s1.

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

(1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid has a molecular weight of 479.62 g/mol, XLogP of 4.17, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid is sourced from PubChem (CID 122636646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).