sodium 5-oxo-2-phenyloxolane-3-carboxylate

C11H9NaO4 — CID 23708902

IUPACsodium 5-oxo-2-phenyloxolane-3-carboxylate
SMILESO=C1CC(C(=O)[O-])C(c2ccccc2)O1.[Na+]
InChIInChI=1S/C11H10O4.Na/c12-9-6-8(11(13)14)10(15-9)7-4-2-1-3-5-7;/h1-5,8,10H,6H2,(H,13,14);/q;+1/p-1
InChIKeyBJOSTBUEFARURF-UHFFFAOYSA-M
MW228.18 g/mol
LogP-2.96
Rot. Bonds2

About sodium 5-oxo-2-phenyloxolane-3-carboxylate

sodium 5-oxo-2-phenyloxolane-3-carboxylate (PubChem CID 23708902) has the molecular formula C11H9NaO4 and a molecular weight of 228.18 g/mol. Its IUPAC name is sodium 5-oxo-2-phenyloxolane-3-carboxylate.

Molecular Properties

Compound Namesodium 5-oxo-2-phenyloxolane-3-carboxylate
PubChem CID23708902
Molecular FormulaC11H9NaO4
Molecular Weight228.18 g/mol
Exact Mass228.04
IUPAC Namesodium 5-oxo-2-phenyloxolane-3-carboxylate
SMILESO=C1CC(C(=O)[O-])C(c2ccccc2)O1.[Na+]
InChIInChI=1S/C11H10O4.Na/c12-9-6-8(11(13)14)10(15-9)7-4-2-1-3-5-7;/h1-5,8,10H,6H2,(H,13,14);/q;+1/p-1
InChIKeyBJOSTBUEFARURF-UHFFFAOYSA-M
XLogP-2.96
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.18
LogP ≤ 5-2.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 5-oxo-2-phenyloxolane-3-carboxylate?
The IUPAC name of sodium 5-oxo-2-phenyloxolane-3-carboxylate (CID 23708902) is sodium 5-oxo-2-phenyloxolane-3-carboxylate.
What is the SMILES notation for sodium 5-oxo-2-phenyloxolane-3-carboxylate?
The canonical SMILES for sodium 5-oxo-2-phenyloxolane-3-carboxylate is O=C1CC(C(=O)[O-])C(c2ccccc2)O1.[Na+].
What is the InChIKey of sodium 5-oxo-2-phenyloxolane-3-carboxylate?
The InChIKey is BJOSTBUEFARURF-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10O4.Na/c12-9-6-8(11(13)14)10(15-9)7-4-2-1-3-5-7;/h1-5,8,10H,6H2,(H,13,14);/q;+1/p-1.
What are the key properties of sodium 5-oxo-2-phenyloxolane-3-carboxylate?
sodium 5-oxo-2-phenyloxolane-3-carboxylate has a molecular weight of 228.18 g/mol, XLogP of -2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-oxo-2-phenyloxolane-3-carboxylate is sourced from PubChem (CID 23708902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).