(5S)-5-(4-chlorophenyl)-3-hydroxyoxolane-2,4-dione

C10H7ClO4 — CID 54369894

IUPAC(5S)-5-(4-chlorophenyl)-3-hydroxyoxolane-2,4-dione
SMILESO=C1O[C@@H](c2ccc(Cl)cc2)C(=O)C1O
InChIInChI=1S/C10H7ClO4/c11-6-3-1-5(2-4-6)9-7(12)8(13)10(14)15-9/h1-4,8-9,13H/t8?,9-/m0/s1
InChIKeyUSKOSGYJNJGLGZ-GKAPJAKFSA-N
MW226.61 g/mol
LogP0.87
Rot. Bonds1

About (5S)-5-(4-chlorophenyl)-3-hydroxyoxolane-2,4-dione

(5S)-5-(4-chlorophenyl)-3-hydroxyoxolane-2,4-dione (PubChem CID 54369894) has the molecular formula C10H7ClO4 and a molecular weight of 226.61 g/mol. Its IUPAC name is (5S)-5-(4-chlorophenyl)-3-hydroxyoxolane-2,4-dione.

Molecular Properties

Compound Name(5S)-5-(4-chlorophenyl)-3-hydroxyoxolane-2,4-dione
PubChem CID54369894
Molecular FormulaC10H7ClO4
Molecular Weight226.61 g/mol
Exact Mass226.00
IUPAC Name(5S)-5-(4-chlorophenyl)-3-hydroxyoxolane-2,4-dione
SMILESO=C1O[C@@H](c2ccc(Cl)cc2)C(=O)C1O
InChIInChI=1S/C10H7ClO4/c11-6-3-1-5(2-4-6)9-7(12)8(13)10(14)15-9/h1-4,8-9,13H/t8?,9-/m0/s1
InChIKeyUSKOSGYJNJGLGZ-GKAPJAKFSA-N
XLogP0.87
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.61
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4-chlorophenyl)-3-hydroxyoxolane-2,4-dione?
The IUPAC name of (5S)-5-(4-chlorophenyl)-3-hydroxyoxolane-2,4-dione (CID 54369894) is (5S)-5-(4-chlorophenyl)-3-hydroxyoxolane-2,4-dione.
What is the SMILES notation for (5S)-5-(4-chlorophenyl)-3-hydroxyoxolane-2,4-dione?
The canonical SMILES for (5S)-5-(4-chlorophenyl)-3-hydroxyoxolane-2,4-dione is O=C1O[C@@H](c2ccc(Cl)cc2)C(=O)C1O.
What is the InChIKey of (5S)-5-(4-chlorophenyl)-3-hydroxyoxolane-2,4-dione?
The InChIKey is USKOSGYJNJGLGZ-GKAPJAKFSA-N. The full InChI is InChI=1S/C10H7ClO4/c11-6-3-1-5(2-4-6)9-7(12)8(13)10(14)15-9/h1-4,8-9,13H/t8?,9-/m0/s1.
What are the key properties of (5S)-5-(4-chlorophenyl)-3-hydroxyoxolane-2,4-dione?
(5S)-5-(4-chlorophenyl)-3-hydroxyoxolane-2,4-dione has a molecular weight of 226.61 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-chlorophenyl)-3-hydroxyoxolane-2,4-dione is sourced from PubChem (CID 54369894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).