5-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxybenzoic acid

C20H20O10 — CID 46210881

IUPAC5-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxybenzoic acid
SMILESO=C(OC[C@H]1O[C@@H](Oc2ccc(O)c(C(=O)O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1
InChIInChI=1S/C20H20O10/c21-13-7-6-11(8-12(13)18(25)26)29-20-17(24)16(23)15(22)14(30-20)9-28-19(27)10-4-2-1-3-5-10/h1-8,14-17,20-24H,9H2,(H,25,26)/t14-,15-,16+,17-,20-/m1/s1
InChIKeyWPXSPUCEGBJXAA-ISIBIEBGSA-N
MW420.37 g/mol
LogP0.13
Rot. Bonds6

About 5-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxybenzoic acid

5-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxybenzoic acid (PubChem CID 46210881) has the molecular formula C20H20O10 and a molecular weight of 420.37 g/mol. Its IUPAC name is 5-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxybenzoic acid
PubChem CID46210881
Molecular FormulaC20H20O10
Molecular Weight420.37 g/mol
Exact Mass420.11
IUPAC Name5-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxybenzoic acid
SMILESO=C(OC[C@H]1O[C@@H](Oc2ccc(O)c(C(=O)O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1
InChIInChI=1S/C20H20O10/c21-13-7-6-11(8-12(13)18(25)26)29-20-17(24)16(23)15(22)14(30-20)9-28-19(27)10-4-2-1-3-5-10/h1-8,14-17,20-24H,9H2,(H,25,26)/t14-,15-,16+,17-,20-/m1/s1
InChIKeyWPXSPUCEGBJXAA-ISIBIEBGSA-N
XLogP0.13
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.37
LogP ≤ 50.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 5-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxybenzoic acid with MolForge

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Related Compounds

[6-(3,4-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
CID 73104452
4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid
CID 15178252
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-3-methoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate
CID 71496293
[2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl 2-hydroxybenzoate
CID 44577154
benzyl 2-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 177417595
[(2R,3S,4S,5R,6S)-6-(2-formyl-4-hydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
CID 57409244
[6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
CID 74977677
[3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl benzoate
CID 162932292
2-hydroxy-6-[3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid
CID 162817420
3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid
CID 11968477
[(2S,3R,4R,5S)-5-acetyloxy-3,4-dihydroxyoxolan-2-yl]methyl benzoate
CID 22215551
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 102023507

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxybenzoic acid?
The IUPAC name of 5-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxybenzoic acid (CID 46210881) is 5-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxybenzoic acid?
The canonical SMILES for 5-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxybenzoic acid is O=C(OC[C@H]1O[C@@H](Oc2ccc(O)c(C(=O)O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1.
What is the InChIKey of 5-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxybenzoic acid?
The InChIKey is WPXSPUCEGBJXAA-ISIBIEBGSA-N. The full InChI is InChI=1S/C20H20O10/c21-13-7-6-11(8-12(13)18(25)26)29-20-17(24)16(23)15(22)14(30-20)9-28-19(27)10-4-2-1-3-5-10/h1-8,14-17,20-24H,9H2,(H,25,26)/t14-,15-,16+,17-,20-/m1/s1.
What are the key properties of 5-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxybenzoic acid?
5-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxybenzoic acid has a molecular weight of 420.37 g/mol, XLogP of 0.13, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxybenzoic acid is sourced from PubChem (CID 46210881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).