(4,5-diethoxy-3-hydroxyoxolan-2-yl)methyl benzoate

C16H22O6 — CID 59855677

IUPAC(4,5-diethoxy-3-hydroxyoxolan-2-yl)methyl benzoate
SMILESCCOC1OC(COC(=O)c2ccccc2)C(O)C1OCC
InChIInChI=1S/C16H22O6/c1-3-19-14-13(17)12(22-16(14)20-4-2)10-21-15(18)11-8-6-5-7-9-11/h5-9,12-14,16-17H,3-4,10H2,1-2H3
InChIKeyHXPDOVGZFVFFSD-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.37
Rot. Bonds7

About (4,5-diethoxy-3-hydroxyoxolan-2-yl)methyl benzoate

(4,5-diethoxy-3-hydroxyoxolan-2-yl)methyl benzoate (PubChem CID 59855677) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is (4,5-diethoxy-3-hydroxyoxolan-2-yl)methyl benzoate.

Molecular Properties

Compound Name(4,5-diethoxy-3-hydroxyoxolan-2-yl)methyl benzoate
PubChem CID59855677
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Name(4,5-diethoxy-3-hydroxyoxolan-2-yl)methyl benzoate
SMILESCCOC1OC(COC(=O)c2ccccc2)C(O)C1OCC
InChIInChI=1S/C16H22O6/c1-3-19-14-13(17)12(22-16(14)20-4-2)10-21-15(18)11-8-6-5-7-9-11/h5-9,12-14,16-17H,3-4,10H2,1-2H3
InChIKeyHXPDOVGZFVFFSD-UHFFFAOYSA-N
XLogP1.37
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R,3S,5S)-3-hydroxy-4,5-dimethoxyoxolan-2-yl]methyl benzoate
CID 70844005
[(3S,4S,6R)-3-hydroxy-4,5,6-tris(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 46783493
[(2S,3R,4R,5S)-5-acetyloxy-3,4-dihydroxyoxolan-2-yl]methyl benzoate
CID 22215551
[(2R,3R,4S,5R)-4,5,6-tribenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate
CID 141003248
[(2R,3R,4R,5R,6R)-4-benzoyloxy-3,5-dihydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995736
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 11113900
[(2R,3S,4S,5R)-4,5-dibenzoyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 67119982
[(2R,5S)-5-acetyloxy-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate
CID 70920419
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-3,6-dihydroxyoxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
CID 126708393
[(2R,3S,4S,5R,6S)-3,5-dihydroxy-4-phenylmethoxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl benzoate
CID 70358741
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3,6-dihydroxyoxan-2-yl]methyl benzoate
CID 56619465
[(2R,3S,4S,5S)-3-benzoyloxy-4-hydroxy-5-methoxyoxolan-2-yl]methyl benzoate
CID 101138455

Frequently Asked Questions

What is the IUPAC name of (4,5-diethoxy-3-hydroxyoxolan-2-yl)methyl benzoate?
The IUPAC name of (4,5-diethoxy-3-hydroxyoxolan-2-yl)methyl benzoate (CID 59855677) is (4,5-diethoxy-3-hydroxyoxolan-2-yl)methyl benzoate.
What is the SMILES notation for (4,5-diethoxy-3-hydroxyoxolan-2-yl)methyl benzoate?
The canonical SMILES for (4,5-diethoxy-3-hydroxyoxolan-2-yl)methyl benzoate is CCOC1OC(COC(=O)c2ccccc2)C(O)C1OCC.
What is the InChIKey of (4,5-diethoxy-3-hydroxyoxolan-2-yl)methyl benzoate?
The InChIKey is HXPDOVGZFVFFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6/c1-3-19-14-13(17)12(22-16(14)20-4-2)10-21-15(18)11-8-6-5-7-9-11/h5-9,12-14,16-17H,3-4,10H2,1-2H3.
What are the key properties of (4,5-diethoxy-3-hydroxyoxolan-2-yl)methyl benzoate?
(4,5-diethoxy-3-hydroxyoxolan-2-yl)methyl benzoate has a molecular weight of 310.35 g/mol, XLogP of 1.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-diethoxy-3-hydroxyoxolan-2-yl)methyl benzoate is sourced from PubChem (CID 59855677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).