[(3S,4R)-4-hydroxy-2,5-dioxooxolan-3-yl] benzoate

C11H8O6 — CID 129396680

IUPAC[(3S,4R)-4-hydroxy-2,5-dioxooxolan-3-yl] benzoate
SMILESO=C(O[C@@H]1C(=O)OC(=O)[C@@H]1O)c1ccccc1
InChIInChI=1S/C11H8O6/c12-7-8(11(15)17-10(7)14)16-9(13)6-4-2-1-3-5-6/h1-5,7-8,12H/t7-,8+/m1/s1
InChIKeyMLGJSRKGPQTQLB-SFYZADRCSA-N
MW236.18 g/mol
LogP-0.34
Rot. Bonds2

About [(3S,4R)-4-hydroxy-2,5-dioxooxolan-3-yl] benzoate

[(3S,4R)-4-hydroxy-2,5-dioxooxolan-3-yl] benzoate (PubChem CID 129396680) has the molecular formula C11H8O6 and a molecular weight of 236.18 g/mol. Its IUPAC name is [(3S,4R)-4-hydroxy-2,5-dioxooxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,4R)-4-hydroxy-2,5-dioxooxolan-3-yl] benzoate
PubChem CID129396680
Molecular FormulaC11H8O6
Molecular Weight236.18 g/mol
Exact Mass236.03
IUPAC Name[(3S,4R)-4-hydroxy-2,5-dioxooxolan-3-yl] benzoate
SMILESO=C(O[C@@H]1C(=O)OC(=O)[C@@H]1O)c1ccccc1
InChIInChI=1S/C11H8O6/c12-7-8(11(15)17-10(7)14)16-9(13)6-4-2-1-3-5-6/h1-5,7-8,12H/t7-,8+/m1/s1
InChIKeyMLGJSRKGPQTQLB-SFYZADRCSA-N
XLogP-0.34
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.18
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
[(3R,3aR,6S,6aS)-6-benzoyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] benzoate
CID 139086096
[(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate
CID 10863923
[(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 10862027
[(1R,2S,4S)-2,3-dibenzoyloxy-4-hydroxycyclopentyl]methyl benzoate
CID 140504984
[(3S,4S,5R,6R)-4,5-dibenzoyloxy-6-hydroxyoxan-3-yl] benzoate
CID 141162171
(4-benzoyloxyoxolan-3-yl) benzoate
CID 123149129
(4-benzoyloxycyclohex-2-en-1-yl) benzoate;methane
CID 161382520
[(2R,3S,5R)-3,5-dibenzoyloxy-4-oxooxolan-2-yl]methyl benzoate
CID 126970148
[(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
[(2R,5S)-3,5-dibenzoyloxy-4-oxooxolan-2-yl]methyl benzoate
CID 58696778

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-hydroxy-2,5-dioxooxolan-3-yl] benzoate?
The IUPAC name of [(3S,4R)-4-hydroxy-2,5-dioxooxolan-3-yl] benzoate (CID 129396680) is [(3S,4R)-4-hydroxy-2,5-dioxooxolan-3-yl] benzoate.
What is the SMILES notation for [(3S,4R)-4-hydroxy-2,5-dioxooxolan-3-yl] benzoate?
The canonical SMILES for [(3S,4R)-4-hydroxy-2,5-dioxooxolan-3-yl] benzoate is O=C(O[C@@H]1C(=O)OC(=O)[C@@H]1O)c1ccccc1.
What is the InChIKey of [(3S,4R)-4-hydroxy-2,5-dioxooxolan-3-yl] benzoate?
The InChIKey is MLGJSRKGPQTQLB-SFYZADRCSA-N. The full InChI is InChI=1S/C11H8O6/c12-7-8(11(15)17-10(7)14)16-9(13)6-4-2-1-3-5-6/h1-5,7-8,12H/t7-,8+/m1/s1.
What are the key properties of [(3S,4R)-4-hydroxy-2,5-dioxooxolan-3-yl] benzoate?
[(3S,4R)-4-hydroxy-2,5-dioxooxolan-3-yl] benzoate has a molecular weight of 236.18 g/mol, XLogP of -0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-hydroxy-2,5-dioxooxolan-3-yl] benzoate is sourced from PubChem (CID 129396680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).