[4-benzoyloxy-5-(hydroxymethyl)oxolan-3-yl] benzoate

C19H18O6 — CID 123161698

IUPAC[4-benzoyloxy-5-(hydroxymethyl)oxolan-3-yl] benzoate
SMILESO=C(OC1COC(CO)C1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H18O6/c20-11-15-17(25-19(22)14-9-5-2-6-10-14)16(12-23-15)24-18(21)13-7-3-1-4-8-13/h1-10,15-17,20H,11-12H2
InChIKeyVBHCOBDVZWGZCG-UHFFFAOYSA-N
MW342.35 g/mol
LogP1.83
Rot. Bonds5

About [4-benzoyloxy-5-(hydroxymethyl)oxolan-3-yl] benzoate

[4-benzoyloxy-5-(hydroxymethyl)oxolan-3-yl] benzoate (PubChem CID 123161698) has the molecular formula C19H18O6 and a molecular weight of 342.35 g/mol. Its IUPAC name is [4-benzoyloxy-5-(hydroxymethyl)oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[4-benzoyloxy-5-(hydroxymethyl)oxolan-3-yl] benzoate
PubChem CID123161698
Molecular FormulaC19H18O6
Molecular Weight342.35 g/mol
Exact Mass342.11
IUPAC Name[4-benzoyloxy-5-(hydroxymethyl)oxolan-3-yl] benzoate
SMILESO=C(OC1COC(CO)C1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H18O6/c20-11-15-17(25-19(22)14-9-5-2-6-10-14)16(12-23-15)24-18(21)13-7-3-1-4-8-13/h1-10,15-17,20H,11-12H2
InChIKeyVBHCOBDVZWGZCG-UHFFFAOYSA-N
XLogP1.83
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S,4S,5R,6R)-4,5-dibenzoyloxy-6-hydroxyoxan-3-yl] benzoate
CID 141162171
[(2R,3R,4S,5S)-4-hydroxy-2-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 163104347
[(3S,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 90257226
[(3R,3aS,6R,6aS)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 70003334
[(2R,3R,4R)-4-benzoyloxy-3-fluorooxolan-2-yl]methyl benzoate
CID 10914900
[(4S,5R)-2,5-dibenzoyloxyoxan-4-yl] benzoate
CID 14079539
[(2R,3R,4R,5R)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 70179922
[(3S,4R,5S,6R)-4,6-dibenzoyloxy-5-methoxyoxan-3-yl] benzoate
CID 163022337
[(3R,4R,5R,6R)-4,5-dibenzoyloxy-6-phenylmethoxyoxan-3-yl] benzoate
CID 45050684
[(3R,4R,5R,6R)-6-azido-4,5-dibenzoyloxyoxan-3-yl] benzoate
CID 46868319
(4-benzoyloxyoxolan-3-yl) benzoate
CID 123149129
[(2R,3R,4S,5S)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 67432816

Frequently Asked Questions

What is the IUPAC name of [4-benzoyloxy-5-(hydroxymethyl)oxolan-3-yl] benzoate?
The IUPAC name of [4-benzoyloxy-5-(hydroxymethyl)oxolan-3-yl] benzoate (CID 123161698) is [4-benzoyloxy-5-(hydroxymethyl)oxolan-3-yl] benzoate.
What is the SMILES notation for [4-benzoyloxy-5-(hydroxymethyl)oxolan-3-yl] benzoate?
The canonical SMILES for [4-benzoyloxy-5-(hydroxymethyl)oxolan-3-yl] benzoate is O=C(OC1COC(CO)C1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [4-benzoyloxy-5-(hydroxymethyl)oxolan-3-yl] benzoate?
The InChIKey is VBHCOBDVZWGZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O6/c20-11-15-17(25-19(22)14-9-5-2-6-10-14)16(12-23-15)24-18(21)13-7-3-1-4-8-13/h1-10,15-17,20H,11-12H2.
What are the key properties of [4-benzoyloxy-5-(hydroxymethyl)oxolan-3-yl] benzoate?
[4-benzoyloxy-5-(hydroxymethyl)oxolan-3-yl] benzoate has a molecular weight of 342.35 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-benzoyloxy-5-(hydroxymethyl)oxolan-3-yl] benzoate is sourced from PubChem (CID 123161698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).