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

C20H28O10 — CID 162880038

IUPAC3-[(2R)-2-(2-hydroxypropan-2-yl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-5-yl]propanoic acid
SMILESCC(C)(O)[C@H]1Cc2c(ccc(CCC(=O)O)c2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O1
InChIInChI=1S/C20H28O10/c1-20(2,27)13-7-10-11(28-13)5-3-9(4-6-14(22)23)18(10)30-19-17(26)16(25)15(24)12(8-21)29-19/h3,5,12-13,15-17,19,21,24-27H,4,6-8H2,1-2H3,(H,22,23)/t12-,13-,15+,16+,17-,19+/m1/s1
InChIKeyLKFCTFLKUBJQLA-KZLGGGPMSA-N
MW428.43 g/mol
LogP-1.04
Rot. Bonds7

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

3-[(2R)-2-(2-hydroxypropan-2-yl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-5-yl]propanoic acid (PubChem CID 162880038) has the molecular formula C20H28O10 and a molecular weight of 428.43 g/mol. Its IUPAC name is 3-[(2R)-2-(2-hydroxypropan-2-yl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2R)-2-(2-hydroxypropan-2-yl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-5-yl]propanoic acid
PubChem CID162880038
Molecular FormulaC20H28O10
Molecular Weight428.43 g/mol
Exact Mass428.17
IUPAC Name3-[(2R)-2-(2-hydroxypropan-2-yl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-5-yl]propanoic acid
SMILESCC(C)(O)[C@H]1Cc2c(ccc(CCC(=O)O)c2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O1
InChIInChI=1S/C20H28O10/c1-20(2,27)13-7-10-11(28-13)5-3-9(4-6-14(22)23)18(10)30-19-17(26)16(25)15(24)12(8-21)29-19/h3,5,12-13,15-17,19,21,24-27H,4,6-8H2,1-2H3,(H,22,23)/t12-,13-,15+,16+,17-,19+/m1/s1
InChIKeyLKFCTFLKUBJQLA-KZLGGGPMSA-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-[(2R)-2-(2-hydroxypropan-2-yl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-5-yl]propanoic acid with MolForge

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Related Compounds

3-[2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid
CID 156602808
3-[4-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid
CID 174028306
4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 51694320
3-[5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-4-yl]propanoic acid
CID 162928072
2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid
CID 10979933
[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] acetate
CID 162885041
4-methoxy-7-methyl-2-[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-5-one
CID 176520026
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate
CID 90897756
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,5-bis(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 15674322
3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 14132337
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate;dihydrochloride
CID 174926866
4-hydroxy-7-methyl-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-5-one
CID 23899994

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-(2-hydroxypropan-2-yl)-4-[(2S,3R,4S,5R,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-[(2R)-2-(2-hydroxypropan-2-yl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-5-yl]propanoic acid (CID 162880038) is 3-[(2R)-2-(2-hydroxypropan-2-yl)-4-[(2S,3R,4S,5R,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-[(2R)-2-(2-hydroxypropan-2-yl)-4-[(2S,3R,4S,5R,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-[(2R)-2-(2-hydroxypropan-2-yl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-5-yl]propanoic acid is CC(C)(O)[C@H]1Cc2c(ccc(CCC(=O)O)c2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O1.
What is the InChIKey of 3-[(2R)-2-(2-hydroxypropan-2-yl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-5-yl]propanoic acid?
The InChIKey is LKFCTFLKUBJQLA-KZLGGGPMSA-N. The full InChI is InChI=1S/C20H28O10/c1-20(2,27)13-7-10-11(28-13)5-3-9(4-6-14(22)23)18(10)30-19-17(26)16(25)15(24)12(8-21)29-19/h3,5,12-13,15-17,19,21,24-27H,4,6-8H2,1-2H3,(H,22,23)/t12-,13-,15+,16+,17-,19+/m1/s1.
What are the key properties of 3-[(2R)-2-(2-hydroxypropan-2-yl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-5-yl]propanoic acid?
3-[(2R)-2-(2-hydroxypropan-2-yl)-4-[(2S,3R,4S,5R,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-[(2R)-2-(2-hydroxypropan-2-yl)-4-[(2S,3R,4S,5R,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 162880038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).