(4-benzoyloxy-2,3-dihydroxybutyl) benzoate

C18H18O6 — CID 569984

IUPAC(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
SMILESO=C(OCC(O)C(O)COC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H18O6/c19-15(11-23-17(21)13-7-3-1-4-8-13)16(20)12-24-18(22)14-9-5-2-6-10-14/h1-10,15-16,19-20H,11-12H2
InChIKeyDJOUKNAKSJTIKP-UHFFFAOYSA-N
MW330.34 g/mol
LogP1.42
Rot. Bonds7

About (4-benzoyloxy-2,3-dihydroxybutyl) benzoate

(4-benzoyloxy-2,3-dihydroxybutyl) benzoate (PubChem CID 569984) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is (4-benzoyloxy-2,3-dihydroxybutyl) benzoate.

Molecular Properties

Compound Name(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
PubChem CID569984
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Name(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
SMILESO=C(OCC(O)C(O)COC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H18O6/c19-15(11-23-17(21)13-7-3-1-4-8-13)16(20)12-24-18(22)14-9-5-2-6-10-14/h1-10,15-16,19-20H,11-12H2
InChIKeyDJOUKNAKSJTIKP-UHFFFAOYSA-N
XLogP1.42
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R,3R,4R,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 14018806
[(2S,3R,4S,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 24838313
(3-benzoyloxy-2-methylpropyl) benzoate;ethane-1,2-diol
CID 70529802
[(2R)-3-bromo-2-hydroxypropyl] benzoate
CID 102180802
[(2S)-3-bromo-2-hydroxypropyl] benzoate
CID 102158882
[(2R,3S,4R,5S)-3,5,6-tribenzoyloxy-2,4-dihydroxyhexyl] benzoate
CID 162881363
(2-hydroxy-2-propan-2-yloxyethyl) benzoate
CID 162371835
(2-hydroxy-3-oxopent-4-enyl) benzoate
CID 174976400
[(2R,3R,4R)-3,4-dibenzoyloxy-2-hydroxy-5-oxopentyl] benzoate
CID 20599066
methane;[(2S,3R)-4,4,4-trifluoro-2,3-dihydroxybutyl] benzoate;(2S,3R)-1,1,1-trifluoropentane-2,3-diol
CID 157079554
[(2R)-2-amino-3-chloropropyl] benzoate
CID 40622479
[3-(benzoyloxymethyl)-2-benzyl-4-phenylbutyl] benzoate
CID 141068150

Frequently Asked Questions

What is the IUPAC name of (4-benzoyloxy-2,3-dihydroxybutyl) benzoate?
The IUPAC name of (4-benzoyloxy-2,3-dihydroxybutyl) benzoate (CID 569984) is (4-benzoyloxy-2,3-dihydroxybutyl) benzoate.
What is the SMILES notation for (4-benzoyloxy-2,3-dihydroxybutyl) benzoate?
The canonical SMILES for (4-benzoyloxy-2,3-dihydroxybutyl) benzoate is O=C(OCC(O)C(O)COC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (4-benzoyloxy-2,3-dihydroxybutyl) benzoate?
The InChIKey is DJOUKNAKSJTIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O6/c19-15(11-23-17(21)13-7-3-1-4-8-13)16(20)12-24-18(22)14-9-5-2-6-10-14/h1-10,15-16,19-20H,11-12H2.
What are the key properties of (4-benzoyloxy-2,3-dihydroxybutyl) benzoate?
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate has a molecular weight of 330.34 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoyloxy-2,3-dihydroxybutyl) benzoate is sourced from PubChem (CID 569984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).