3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoic acid

C19H20O8 — CID 46838222

IUPAC3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c1
InChIInChI=1S/C19H20O8/c20-9-14-15(21)16(22)17(23)19(27-14)26-13-6-4-10(5-7-13)11-2-1-3-12(8-11)18(24)25/h1-8,14-17,19-23H,9H2,(H,24,25)/t14-,15-,16+,17+,19+/m1/s1
InChIKeyYMVQKUVFFDCEKM-GJGATLCTSA-N
MW376.36 g/mol
LogP0.23
Rot. Bonds5

About 3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoic acid

3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoic acid (PubChem CID 46838222) has the molecular formula C19H20O8 and a molecular weight of 376.36 g/mol. Its IUPAC name is 3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoic acid
PubChem CID46838222
Molecular FormulaC19H20O8
Molecular Weight376.36 g/mol
Exact Mass376.12
IUPAC Name3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c1
InChIInChI=1S/C19H20O8/c20-9-14-15(21)16(22)17(23)19(27-14)26-13-6-4-10(5-7-13)11-2-1-3-12(8-11)18(24)25/h1-8,14-17,19-23H,9H2,(H,24,25)/t14-,15-,16+,17+,19+/m1/s1
InChIKeyYMVQKUVFFDCEKM-GJGATLCTSA-N
XLogP0.23
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 50.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoic acid?
The IUPAC name of 3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoic acid (CID 46838222) is 3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoic acid.
What is the SMILES notation for 3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoic acid?
The canonical SMILES for 3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoic acid is O=C(O)c1cccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c1.
What is the InChIKey of 3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoic acid?
The InChIKey is YMVQKUVFFDCEKM-GJGATLCTSA-N. The full InChI is InChI=1S/C19H20O8/c20-9-14-15(21)16(22)17(23)19(27-14)26-13-6-4-10(5-7-13)11-2-1-3-12(8-11)18(24)25/h1-8,14-17,19-23H,9H2,(H,24,25)/t14-,15-,16+,17+,19+/m1/s1.
What are the key properties of 3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoic acid?
3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoic acid has a molecular weight of 376.36 g/mol, XLogP of 0.23, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoic acid is sourced from PubChem (CID 46838222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).