(1R,1aR,6bS)-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 122636593

IUPAC(1R,1aR,6bS)-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
SMILESCc1ccc([C@@H](C)OC[C@H](O)CNC(C)(C)CC2Cc3ccccc3C2)c2c1O[C@H]1[C@H](C(=O)O)[C@@H]21
InChIInChI=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
InChIKeyYQVJDUNPTRCCKN-UYMRTCKISA-N
MW479.62 g/mol
LogP4.17
Rot. Bonds10

About (1R,1aR,6bS)-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

(1R,1aR,6bS)-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 122636593) has the molecular formula C29H37NO5 and a molecular weight of 479.62 g/mol. Its IUPAC name is (1R,1aR,6bS)-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(1R,1aR,6bS)-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 CID122636593
Molecular FormulaC29H37NO5
Molecular Weight479.62 g/mol
Exact Mass479.27
IUPAC Name(1R,1aR,6bS)-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
SMILESCc1ccc([C@@H](C)OC[C@H](O)CNC(C)(C)CC2Cc3ccccc3C2)c2c1O[C@H]1[C@H](C(=O)O)[C@@H]21
InChIInChI=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
InChIKeyYQVJDUNPTRCCKN-UYMRTCKISA-N
XLogP4.17
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,1aR,6bS)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,1aR,6bS)-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 (1R,1aR,6bS)-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 122636593) is (1R,1aR,6bS)-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 (1R,1aR,6bS)-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 (1R,1aR,6bS)-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 (1R,1aR,6bS)-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-UYMRTCKISA-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 (1R,1aR,6bS)-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?
(1R,1aR,6bS)-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 (1R,1aR,6bS)-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 122636593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).