[(2R,3R,4S,5S)-3-hydroxy-2-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate

C19H26O11 — CID 163105629

IUPAC[(2R,3R,4S,5S)-3-hydroxy-2-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate
SMILESO=C(O[C@H]1[C@H](O)[C@@H](CO)OC[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C19H26O11/c20-6-10-14(23)17(30-18(26)9-4-2-1-3-5-9)12(8-27-10)29-19-16(25)15(24)13(22)11(7-21)28-19/h1-5,10-17,19-25H,6-8H2/t10-,11-,12+,13-,14-,15+,16-,17-,19-/m1/s1
InChIKeyQBYONIYJEIQPTM-WKGQSBGYSA-N
MW430.41 g/mol
LogP-2.85
Rot. Bonds6

About [(2R,3R,4S,5S)-3-hydroxy-2-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate

[(2R,3R,4S,5S)-3-hydroxy-2-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate (PubChem CID 163105629) has the molecular formula C19H26O11 and a molecular weight of 430.41 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-3-hydroxy-2-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-3-hydroxy-2-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate
PubChem CID163105629
Molecular FormulaC19H26O11
Molecular Weight430.41 g/mol
Exact Mass430.15
IUPAC Name[(2R,3R,4S,5S)-3-hydroxy-2-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate
SMILESO=C(O[C@H]1[C@H](O)[C@@H](CO)OC[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C19H26O11/c20-6-10-14(23)17(30-18(26)9-4-2-1-3-5-9)12(8-27-10)29-19-16(25)15(24)13(22)11(7-21)28-19/h1-5,10-17,19-25H,6-8H2/t10-,11-,12+,13-,14-,15+,16-,17-,19-/m1/s1
InChIKeyQBYONIYJEIQPTM-WKGQSBGYSA-N
XLogP-2.85
TPSA175.37 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500430.41
LogP ≤ 5-2.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze [(2R,3R,4S,5S)-3-hydroxy-2-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-3-hydroxy-2-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate?
The IUPAC name of [(2R,3R,4S,5S)-3-hydroxy-2-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate (CID 163105629) is [(2R,3R,4S,5S)-3-hydroxy-2-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5S)-3-hydroxy-2-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5S)-3-hydroxy-2-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate is O=C(O[C@H]1[C@H](O)[C@@H](CO)OC[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5S)-3-hydroxy-2-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate?
The InChIKey is QBYONIYJEIQPTM-WKGQSBGYSA-N. The full InChI is InChI=1S/C19H26O11/c20-6-10-14(23)17(30-18(26)9-4-2-1-3-5-9)12(8-27-10)29-19-16(25)15(24)13(22)11(7-21)28-19/h1-5,10-17,19-25H,6-8H2/t10-,11-,12+,13-,14-,15+,16-,17-,19-/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-3-hydroxy-2-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate?
[(2R,3R,4S,5S)-3-hydroxy-2-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate has a molecular weight of 430.41 g/mol, XLogP of -2.85, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-3-hydroxy-2-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate is sourced from PubChem (CID 163105629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).