[(2R,3S,5R)-3,5-dibenzoyloxy-4-oxooxolan-2-yl]methyl benzoate

C26H20O8 — CID 126970148

IUPAC[(2R,3S,5R)-3,5-dibenzoyloxy-4-oxooxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@H](OC(=O)c2ccccc2)C(=O)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H20O8/c27-21-22(33-24(29)18-12-6-2-7-13-18)20(16-31-23(28)17-10-4-1-5-11-17)32-26(21)34-25(30)19-14-8-3-9-15-19/h1-15,20,22,26H,16H2/t20-,22+,26-/m1/s1
InChIKeyXNTDXEVKPQUSSA-LIXHSBQKSA-N
MW460.44 g/mol
LogP3.22
Rot. Bonds7

About [(2R,3S,5R)-3,5-dibenzoyloxy-4-oxooxolan-2-yl]methyl benzoate

[(2R,3S,5R)-3,5-dibenzoyloxy-4-oxooxolan-2-yl]methyl benzoate (PubChem CID 126970148) has the molecular formula C26H20O8 and a molecular weight of 460.44 g/mol. Its IUPAC name is [(2R,3S,5R)-3,5-dibenzoyloxy-4-oxooxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,5R)-3,5-dibenzoyloxy-4-oxooxolan-2-yl]methyl benzoate
PubChem CID126970148
Molecular FormulaC26H20O8
Molecular Weight460.44 g/mol
Exact Mass460.12
IUPAC Name[(2R,3S,5R)-3,5-dibenzoyloxy-4-oxooxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@H](OC(=O)c2ccccc2)C(=O)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H20O8/c27-21-22(33-24(29)18-12-6-2-7-13-18)20(16-31-23(28)17-10-4-1-5-11-17)32-26(21)34-25(30)19-14-8-3-9-15-19/h1-15,20,22,26H,16H2/t20-,22+,26-/m1/s1
InChIKeyXNTDXEVKPQUSSA-LIXHSBQKSA-N
XLogP3.22
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,5S)-3,5-dibenzoyloxy-4-oxooxolan-2-yl]methyl benzoate
CID 58696778
[(2R,3R,5R)-3,5-dibenzoyloxy-4-oxooxolan-2-yl]methyl benzoate
CID 10072943
[(2R,3R,5R)-5-benzoyloxy-2-ethyl-4-oxooxolan-3-yl] benzoate
CID 126723579
[(2R,3S,5S)-5-benzoyloxy-2-ethyl-4-oxooxolan-3-yl] benzoate
CID 126628273
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
[(1R,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate
CID 124525264
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-iodooxan-2-yl]methyl benzoate
CID 10818537
[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423691
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423692
[(2R,3R,4S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 54395944
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3,5-dibenzoyloxy-4-oxooxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,5R)-3,5-dibenzoyloxy-4-oxooxolan-2-yl]methyl benzoate (CID 126970148) is [(2R,3S,5R)-3,5-dibenzoyloxy-4-oxooxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,5R)-3,5-dibenzoyloxy-4-oxooxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,5R)-3,5-dibenzoyloxy-4-oxooxolan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@H](OC(=O)c2ccccc2)C(=O)[C@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3S,5R)-3,5-dibenzoyloxy-4-oxooxolan-2-yl]methyl benzoate?
The InChIKey is XNTDXEVKPQUSSA-LIXHSBQKSA-N. The full InChI is InChI=1S/C26H20O8/c27-21-22(33-24(29)18-12-6-2-7-13-18)20(16-31-23(28)17-10-4-1-5-11-17)32-26(21)34-25(30)19-14-8-3-9-15-19/h1-15,20,22,26H,16H2/t20-,22+,26-/m1/s1.
What are the key properties of [(2R,3S,5R)-3,5-dibenzoyloxy-4-oxooxolan-2-yl]methyl benzoate?
[(2R,3S,5R)-3,5-dibenzoyloxy-4-oxooxolan-2-yl]methyl benzoate has a molecular weight of 460.44 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3,5-dibenzoyloxy-4-oxooxolan-2-yl]methyl benzoate is sourced from PubChem (CID 126970148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).