(1S,1aS,6bR)-3-[(1R)-1-[3-[[1-(1,3-benzodioxol-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid

C26H31NO7 — CID 122636786

IUPAC(1S,1aS,6bR)-3-[(1R)-1-[3-[[1-(1,3-benzodioxol-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
SMILESC[C@@H](OCC(O)CNC(C)(C)Cc1ccc2c(c1)OCO2)c1cccc2c1O[C@@H]1[C@@H](C(=O)O)[C@H]21
InChIInChI=1S/C26H31NO7/c1-14(17-5-4-6-18-21-22(25(29)30)24(21)34-23(17)18)31-12-16(28)11-27-26(2,3)10-15-7-8-19-20(9-15)33-13-32-19/h4-9,14,16,21-22,24,27-28H,10-13H2,1-3H3,(H,29,30)/t14-,16?,21+,22+,24+/m1/s1
InChIKeyDLNARMDXYNFNGY-NZGVLPOBSA-N
MW469.53 g/mol
LogP3.02
Rot. Bonds10

About (1S,1aS,6bR)-3-[(1R)-1-[3-[[1-(1,3-benzodioxol-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid

(1S,1aS,6bR)-3-[(1R)-1-[3-[[1-(1,3-benzodioxol-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid (PubChem CID 122636786) has the molecular formula C26H31NO7 and a molecular weight of 469.53 g/mol. Its IUPAC name is (1S,1aS,6bR)-3-[(1R)-1-[3-[[1-(1,3-benzodioxol-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid.

Molecular Properties

Compound Name(1S,1aS,6bR)-3-[(1R)-1-[3-[[1-(1,3-benzodioxol-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
PubChem CID122636786
Molecular FormulaC26H31NO7
Molecular Weight469.53 g/mol
Exact Mass469.21
IUPAC Name(1S,1aS,6bR)-3-[(1R)-1-[3-[[1-(1,3-benzodioxol-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
SMILESC[C@@H](OCC(O)CNC(C)(C)Cc1ccc2c(c1)OCO2)c1cccc2c1O[C@@H]1[C@@H](C(=O)O)[C@H]21
InChIInChI=1S/C26H31NO7/c1-14(17-5-4-6-18-21-22(25(29)30)24(21)34-23(17)18)31-12-16(28)11-27-26(2,3)10-15-7-8-19-20(9-15)33-13-32-19/h4-9,14,16,21-22,24,27-28H,10-13H2,1-3H3,(H,29,30)/t14-,16?,21+,22+,24+/m1/s1
InChIKeyDLNARMDXYNFNGY-NZGVLPOBSA-N
XLogP3.02
TPSA106.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1S,1aS,6bR)-3-[(1R)-1-[3-[[1-(1,3-benzodioxol-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid with MolForge

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Related Compounds

(1S,1aS,6bR)-3-[(1R)-1-[3-[[1-(2-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 122636653
(1S,1aS,6bR)-3-[(1R)-1-[3-[[1-(2-chloro-4-methoxyphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 122636794
6-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 122636580
5-[1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 118181601
(1R,1aR,6aS)-5-[(1R)-1-[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 122636784
(1S,1aS,6bR)-6-[(1R)-1-[3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 122636781
(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
3-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]prop-2-ynoic acid
CID 11155032
5-[2-[1-[(2S)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid
CID 68566530
2-[3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]phenyl]acetic acid
CID 11203030
(2R)-1-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]-3-[1-(2-methylphenyl)ethoxy]propan-2-ol
CID 10222076
(1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[4-(4-fluorophenyl)sulfanyl-2-methylbutan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 122636700

Frequently Asked Questions

What is the IUPAC name of (1S,1aS,6bR)-3-[(1R)-1-[3-[[1-(1,3-benzodioxol-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
The IUPAC name of (1S,1aS,6bR)-3-[(1R)-1-[3-[[1-(1,3-benzodioxol-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid (CID 122636786) is (1S,1aS,6bR)-3-[(1R)-1-[3-[[1-(1,3-benzodioxol-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid.
What is the SMILES notation for (1S,1aS,6bR)-3-[(1R)-1-[3-[[1-(1,3-benzodioxol-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
The canonical SMILES for (1S,1aS,6bR)-3-[(1R)-1-[3-[[1-(1,3-benzodioxol-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid is C[C@@H](OCC(O)CNC(C)(C)Cc1ccc2c(c1)OCO2)c1cccc2c1O[C@@H]1[C@@H](C(=O)O)[C@H]21.
What is the InChIKey of (1S,1aS,6bR)-3-[(1R)-1-[3-[[1-(1,3-benzodioxol-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
The InChIKey is DLNARMDXYNFNGY-NZGVLPOBSA-N. The full InChI is InChI=1S/C26H31NO7/c1-14(17-5-4-6-18-21-22(25(29)30)24(21)34-23(17)18)31-12-16(28)11-27-26(2,3)10-15-7-8-19-20(9-15)33-13-32-19/h4-9,14,16,21-22,24,27-28H,10-13H2,1-3H3,(H,29,30)/t14-,16?,21+,22+,24+/m1/s1.
What are the key properties of (1S,1aS,6bR)-3-[(1R)-1-[3-[[1-(1,3-benzodioxol-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
(1S,1aS,6bR)-3-[(1R)-1-[3-[[1-(1,3-benzodioxol-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid has a molecular weight of 469.53 g/mol, XLogP of 3.02, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,1aS,6bR)-3-[(1R)-1-[3-[[1-(1,3-benzodioxol-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid is sourced from PubChem (CID 122636786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).