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

C21H24O8 — CID 162668256

IUPAC[4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl] benzoate
SMILESO=C(Oc1ccc(CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)c1ccccc1
InChIInChI=1S/C21H24O8/c22-12-16-17(23)18(24)19(25)21(29-16)27-11-10-13-6-8-15(9-7-13)28-20(26)14-4-2-1-3-5-14/h1-9,16-19,21-25H,10-12H2/t16-,17-,18+,19-,21-/m1/s1
InChIKeyXXIDDXLVNGGLSG-GQUPQBGVSA-N
MW404.42 g/mol
LogP0.26
Rot. Bonds7

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

[4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl] benzoate (PubChem CID 162668256) has the molecular formula C21H24O8 and a molecular weight of 404.42 g/mol. Its IUPAC name is [4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl] benzoate
PubChem CID162668256
Molecular FormulaC21H24O8
Molecular Weight404.42 g/mol
Exact Mass404.15
IUPAC Name[4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl] benzoate
SMILESO=C(Oc1ccc(CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)c1ccccc1
InChIInChI=1S/C21H24O8/c22-12-16-17(23)18(24)19(25)21(29-16)27-11-10-13-6-8-15(9-7-13)28-20(26)14-4-2-1-3-5-14/h1-9,16-19,21-25H,10-12H2/t16-,17-,18+,19-,21-/m1/s1
InChIKeyXXIDDXLVNGGLSG-GQUPQBGVSA-N
XLogP0.26
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl] benzoate?
The IUPAC name of [4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl] benzoate (CID 162668256) is [4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl] benzoate.
What is the SMILES notation for [4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl] benzoate?
The canonical SMILES for [4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl] benzoate is O=C(Oc1ccc(CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)c1ccccc1.
What is the InChIKey of [4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl] benzoate?
The InChIKey is XXIDDXLVNGGLSG-GQUPQBGVSA-N. The full InChI is InChI=1S/C21H24O8/c22-12-16-17(23)18(24)19(25)21(29-16)27-11-10-13-6-8-15(9-7-13)28-20(26)14-4-2-1-3-5-14/h1-9,16-19,21-25H,10-12H2/t16-,17-,18+,19-,21-/m1/s1.
What are the key properties of [4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl] benzoate?
[4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl] benzoate has a molecular weight of 404.42 g/mol, XLogP of 0.26, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl] benzoate is sourced from PubChem (CID 162668256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).