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

C17H20O9 — CID 162928072

IUPAC3-[5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-4-yl]propanoic acid
SMILESO=C(O)CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc2occc12
InChIInChI=1S/C17H20O9/c18-7-12-14(21)15(22)16(23)17(26-12)25-11-3-2-10-9(5-6-24-10)8(11)1-4-13(19)20/h2-3,5-6,12,14-18,21-23H,1,4,7H2,(H,19,20)/t12-,14-,15+,16-,17-/m1/s1
InChIKeyUEWHOHMGEOKNOL-USACIQFYSA-N
MW368.34 g/mol
LogP-0.37
Rot. Bonds6

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

3-[5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-4-yl]propanoic acid (PubChem CID 162928072) has the molecular formula C17H20O9 and a molecular weight of 368.34 g/mol. Its IUPAC name is 3-[5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-4-yl]propanoic acid
PubChem CID162928072
Molecular FormulaC17H20O9
Molecular Weight368.34 g/mol
Exact Mass368.11
IUPAC Name3-[5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-4-yl]propanoic acid
SMILESO=C(O)CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc2occc12
InChIInChI=1S/C17H20O9/c18-7-12-14(21)15(22)16(23)17(26-12)25-11-3-2-10-9(5-6-24-10)8(11)1-4-13(19)20/h2-3,5-6,12,14-18,21-23H,1,4,7H2,(H,19,20)/t12-,14-,15+,16-,17-/m1/s1
InChIKeyUEWHOHMGEOKNOL-USACIQFYSA-N
XLogP-0.37
TPSA149.82 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 5-0.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

(Z)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]prop-2-enoic acid
CID 11574162
3-[4-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid
CID 174028306
3-[2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid
CID 156602808
2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid
CID 10979933
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
2-[3-hydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid
CID 101411350
(2S,3S,4R,5S,6S)-2-[4-hydroxy-2-(hydroxymethyl)-3-propylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 38357229
4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid
CID 54212773
4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid
CID 118348546
3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 14132337
4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 51694320
(4R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
CID 51340684

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-4-yl]propanoic acid?
The IUPAC name of 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) is 3-[5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-4-yl]propanoic acid.
What is the SMILES notation for 3-[5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-4-yl]propanoic acid?
The canonical SMILES for 3-[5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-4-yl]propanoic acid is O=C(O)CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc2occc12.
What is the InChIKey of 3-[5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-4-yl]propanoic acid?
The InChIKey is UEWHOHMGEOKNOL-USACIQFYSA-N. The full InChI is InChI=1S/C17H20O9/c18-7-12-14(21)15(22)16(23)17(26-12)25-11-3-2-10-9(5-6-24-10)8(11)1-4-13(19)20/h2-3,5-6,12,14-18,21-23H,1,4,7H2,(H,19,20)/t12-,14-,15+,16-,17-/m1/s1.
What are the key properties of 3-[5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-4-yl]propanoic acid?
3-[5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-4-yl]propanoic acid has a molecular weight of 368.34 g/mol, XLogP of -0.37, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-4-yl]propanoic acid is sourced from PubChem (CID 162928072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).