[(2R,3R)-5-acetyloxy-3-benzoyloxyoxolan-2-yl]methyl benzoate

C21H20O7 — CID 71776144

IUPAC[(2R,3R)-5-acetyloxy-3-benzoyloxyoxolan-2-yl]methyl benzoate
SMILESCC(=O)OC1C[C@@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O1
InChIInChI=1S/C21H20O7/c1-14(22)26-19-12-17(28-21(24)16-10-6-3-7-11-16)18(27-19)13-25-20(23)15-8-4-2-5-9-15/h2-11,17-19H,12-13H2,1H3/t17-,18-,19?/m1/s1
InChIKeyOKAAPNNOKHRHLI-PWCSWUJKSA-N
MW384.38 g/mol
LogP2.75
Rot. Bonds6

About [(2R,3R)-5-acetyloxy-3-benzoyloxyoxolan-2-yl]methyl benzoate

[(2R,3R)-5-acetyloxy-3-benzoyloxyoxolan-2-yl]methyl benzoate (PubChem CID 71776144) has the molecular formula C21H20O7 and a molecular weight of 384.38 g/mol. Its IUPAC name is [(2R,3R)-5-acetyloxy-3-benzoyloxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R)-5-acetyloxy-3-benzoyloxyoxolan-2-yl]methyl benzoate
PubChem CID71776144
Molecular FormulaC21H20O7
Molecular Weight384.38 g/mol
Exact Mass384.12
IUPAC Name[(2R,3R)-5-acetyloxy-3-benzoyloxyoxolan-2-yl]methyl benzoate
SMILESCC(=O)OC1C[C@@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O1
InChIInChI=1S/C21H20O7/c1-14(22)26-19-12-17(28-21(24)16-10-6-3-7-11-16)18(27-19)13-25-20(23)15-8-4-2-5-9-15/h2-11,17-19H,12-13H2,1H3/t17-,18-,19?/m1/s1
InChIKeyOKAAPNNOKHRHLI-PWCSWUJKSA-N
XLogP2.75
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2R,5R)-3-benzoyloxy-5-(2-hydroxypropan-2-yloxy)oxolan-2-yl]methyl benzoate
CID 70918304
[(2R,3S,5S)-5-benzoyloxy-3-fluorooxolan-2-yl]methyl benzoate
CID 11035320
[(2R,3R,4R,6R)-3,4-dibenzoyloxy-6-hydroperoxyoxan-2-yl]methyl benzoate
CID 134928682
[(2R,3S,5R)-5-acetyloxy-3-fluorooxolan-2-yl]methyl 4-phenylbenzoate
CID 101236200
[(2S,3R)-5-methoxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 10992623
[(2R,3S,5S)-3-benzoyloxy-5-cyanooxolan-2-yl]methyl benzoate
CID 11100232
[(2R,4S,5S)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 2783912
[(2S,3S,4R,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 44629946
[(2R,3R,4R,5S)-5-acetyloxy-3,4-dibenzoyloxy(513C)oxolan-2-yl]methyl benzoate
CID 165412453
[(2R)-3,5-diacetyloxyoxolan-2-yl]methyl acetate
CID 121297431
(4-acetyloxy-3-methoxy-5-methyloxolan-2-yl)methyl benzoate
CID 167200917
[(2R,3R)-3-benzoyloxy-5-isocyanatooxolan-2-yl]methyl benzoate
CID 160624467

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-5-acetyloxy-3-benzoyloxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R)-5-acetyloxy-3-benzoyloxyoxolan-2-yl]methyl benzoate (CID 71776144) is [(2R,3R)-5-acetyloxy-3-benzoyloxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R)-5-acetyloxy-3-benzoyloxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R)-5-acetyloxy-3-benzoyloxyoxolan-2-yl]methyl benzoate is CC(=O)OC1C[C@@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O1.
What is the InChIKey of [(2R,3R)-5-acetyloxy-3-benzoyloxyoxolan-2-yl]methyl benzoate?
The InChIKey is OKAAPNNOKHRHLI-PWCSWUJKSA-N. The full InChI is InChI=1S/C21H20O7/c1-14(22)26-19-12-17(28-21(24)16-10-6-3-7-11-16)18(27-19)13-25-20(23)15-8-4-2-5-9-15/h2-11,17-19H,12-13H2,1H3/t17-,18-,19?/m1/s1.
What are the key properties of [(2R,3R)-5-acetyloxy-3-benzoyloxyoxolan-2-yl]methyl benzoate?
[(2R,3R)-5-acetyloxy-3-benzoyloxyoxolan-2-yl]methyl benzoate has a molecular weight of 384.38 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-5-acetyloxy-3-benzoyloxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 71776144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).