(6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl) benzoate

C20H22O8 — CID 23653

IUPAC(6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl) benzoate
SMILESO=C(OCC(O)C(O)C(O)C(O)COC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H22O8/c21-15(11-27-19(25)13-7-3-1-4-8-13)17(23)18(24)16(22)12-28-20(26)14-9-5-2-6-10-14/h1-10,15-18,21-24H,11-12H2
InChIKeyLDFVROHMRYBVGB-UHFFFAOYSA-N
MW390.39 g/mol
LogP0.14
Rot. Bonds9

About (6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl) benzoate

(6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl) benzoate (PubChem CID 23653) has the molecular formula C20H22O8 and a molecular weight of 390.39 g/mol. Its IUPAC name is (6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl) benzoate.

Molecular Properties

Compound Name(6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl) benzoate
PubChem CID23653
Molecular FormulaC20H22O8
Molecular Weight390.39 g/mol
Exact Mass390.13
IUPAC Name(6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl) benzoate
SMILESO=C(OCC(O)C(O)C(O)C(O)COC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H22O8/c21-15(11-27-19(25)13-7-3-1-4-8-13)17(23)18(24)16(22)12-28-20(26)14-9-5-2-6-10-14/h1-10,15-18,21-24H,11-12H2
InChIKeyLDFVROHMRYBVGB-UHFFFAOYSA-N
XLogP0.14
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 50.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl) benzoate?
The IUPAC name of (6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl) benzoate (CID 23653) is (6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl) benzoate.
What is the SMILES notation for (6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl) benzoate?
The canonical SMILES for (6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl) benzoate is O=C(OCC(O)C(O)C(O)C(O)COC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl) benzoate?
The InChIKey is LDFVROHMRYBVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O8/c21-15(11-27-19(25)13-7-3-1-4-8-13)17(23)18(24)16(22)12-28-20(26)14-9-5-2-6-10-14/h1-10,15-18,21-24H,11-12H2.
What are the key properties of (6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl) benzoate?
(6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl) benzoate has a molecular weight of 390.39 g/mol, XLogP of 0.14, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl) benzoate is sourced from PubChem (CID 23653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).