[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] benzoate

C18H24O11 — CID 163072507

IUPAC[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] benzoate
SMILESO=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C18H24O11/c19-6-10-12(22)13(23)15(28-17-14(24)11(21)9(20)7-26-17)18(27-10)29-16(25)8-4-2-1-3-5-8/h1-5,9-15,17-24H,6-7H2/t9-,10-,11+,12-,13+,14-,15-,17+,18+/m1/s1
InChIKeyXCYNBEZJSJGJGO-HGAAGWHZSA-N
MW416.38 g/mol
LogP-2.89
Rot. Bonds5

About [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] benzoate

[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] benzoate (PubChem CID 163072507) has the molecular formula C18H24O11 and a molecular weight of 416.38 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] benzoate
PubChem CID163072507
Molecular FormulaC18H24O11
Molecular Weight416.38 g/mol
Exact Mass416.13
IUPAC Name[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] benzoate
SMILESO=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C18H24O11/c19-6-10-12(22)13(23)15(28-17-14(24)11(21)9(20)7-26-17)18(27-10)29-16(25)8-4-2-1-3-5-8/h1-5,9-15,17-24H,6-7H2/t9-,10-,11+,12-,13+,14-,15-,17+,18+/m1/s1
InChIKeyXCYNBEZJSJGJGO-HGAAGWHZSA-N
XLogP-2.89
TPSA175.37 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500416.38
LogP ≤ 5-2.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] benzoate?
The IUPAC name of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] benzoate (CID 163072507) is [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] benzoate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] benzoate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] benzoate is O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1.
What is the InChIKey of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] benzoate?
The InChIKey is XCYNBEZJSJGJGO-HGAAGWHZSA-N. The full InChI is InChI=1S/C18H24O11/c19-6-10-12(22)13(23)15(28-17-14(24)11(21)9(20)7-26-17)18(27-10)29-16(25)8-4-2-1-3-5-8/h1-5,9-15,17-24H,6-7H2/t9-,10-,11+,12-,13+,14-,15-,17+,18+/m1/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] benzoate?
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] benzoate has a molecular weight of 416.38 g/mol, XLogP of -2.89, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] benzoate is sourced from PubChem (CID 163072507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).