3-[2-(2-hydroxypropan-2-yl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-5-yl]propanoic acid

C20H28O10 — CID 44715456

IUPAC3-[2-(2-hydroxypropan-2-yl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-5-yl]propanoic acid
SMILESCC(C)(O)C1Cc2cc(CCC(=O)O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O1
InChIInChI=1S/C20H28O10/c1-20(2,27)14-6-10-5-9(3-4-15(22)23)11(7-12(10)28-14)29-19-18(26)17(25)16(24)13(8-21)30-19/h5,7,13-14,16-19,21,24-27H,3-4,6,8H2,1-2H3,(H,22,23)/t13-,14?,16-,17+,18-,19-/m1/s1
InChIKeyKSRAFVSVWQIUDE-IMGWSGCXSA-N
MW428.43 g/mol
LogP-1.04
Rot. Bonds7

About 3-[2-(2-hydroxypropan-2-yl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-5-yl]propanoic acid

3-[2-(2-hydroxypropan-2-yl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-5-yl]propanoic acid (PubChem CID 44715456) has the molecular formula C20H28O10 and a molecular weight of 428.43 g/mol. Its IUPAC name is 3-[2-(2-hydroxypropan-2-yl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-hydroxypropan-2-yl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-5-yl]propanoic acid
PubChem CID44715456
Molecular FormulaC20H28O10
Molecular Weight428.43 g/mol
Exact Mass428.17
IUPAC Name3-[2-(2-hydroxypropan-2-yl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-5-yl]propanoic acid
SMILESCC(C)(O)C1Cc2cc(CCC(=O)O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O1
InChIInChI=1S/C20H28O10/c1-20(2,27)14-6-10-5-9(3-4-15(22)23)11(7-12(10)28-14)29-19-18(26)17(25)16(24)13(8-21)30-19/h5,7,13-14,16-19,21,24-27H,3-4,6,8H2,1-2H3,(H,22,23)/t13-,14?,16-,17+,18-,19-/m1/s1
InChIKeyKSRAFVSVWQIUDE-IMGWSGCXSA-N
XLogP-1.04
TPSA166.14 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.43
LogP ≤ 5-1.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 3-[2-(2-hydroxypropan-2-yl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-5-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-hydroxypropan-2-yl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-5-yl]propanoic acid?
The IUPAC name of 3-[2-(2-hydroxypropan-2-yl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-5-yl]propanoic acid (CID 44715456) is 3-[2-(2-hydroxypropan-2-yl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-(2-hydroxypropan-2-yl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-5-yl]propanoic acid?
The canonical SMILES for 3-[2-(2-hydroxypropan-2-yl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-5-yl]propanoic acid is CC(C)(O)C1Cc2cc(CCC(=O)O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O1.
What is the InChIKey of 3-[2-(2-hydroxypropan-2-yl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-5-yl]propanoic acid?
The InChIKey is KSRAFVSVWQIUDE-IMGWSGCXSA-N. The full InChI is InChI=1S/C20H28O10/c1-20(2,27)14-6-10-5-9(3-4-15(22)23)11(7-12(10)28-14)29-19-18(26)17(25)16(24)13(8-21)30-19/h5,7,13-14,16-19,21,24-27H,3-4,6,8H2,1-2H3,(H,22,23)/t13-,14?,16-,17+,18-,19-/m1/s1.
What are the key properties of 3-[2-(2-hydroxypropan-2-yl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-5-yl]propanoic acid?
3-[2-(2-hydroxypropan-2-yl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-5-yl]propanoic acid has a molecular weight of 428.43 g/mol, XLogP of -1.04, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-hydroxypropan-2-yl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-5-yl]propanoic acid is sourced from PubChem (CID 44715456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).