diethyl (4R,5R)-2-oxo-1,3-dioxolane-4,5-dicarboxylate

C9H12O7 — CID 11138992

IUPACdiethyl (4R,5R)-2-oxo-1,3-dioxolane-4,5-dicarboxylate
SMILESCCOC(=O)[C@@H]1OC(=O)O[C@H]1C(=O)OCC
InChIInChI=1S/C9H12O7/c1-3-13-7(10)5-6(8(11)14-4-2)16-9(12)15-5/h5-6H,3-4H2,1-2H3/t5-,6-/m1/s1
InChIKeyKSWKOGWHUDSCFD-PHDIDXHHSA-N
MW232.19 g/mol
LogP0.02
Rot. Bonds4

About diethyl (4R,5R)-2-oxo-1,3-dioxolane-4,5-dicarboxylate

diethyl (4R,5R)-2-oxo-1,3-dioxolane-4,5-dicarboxylate (PubChem CID 11138992) has the molecular formula C9H12O7 and a molecular weight of 232.19 g/mol. Its IUPAC name is diethyl (4R,5R)-2-oxo-1,3-dioxolane-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (4R,5R)-2-oxo-1,3-dioxolane-4,5-dicarboxylate
PubChem CID11138992
Molecular FormulaC9H12O7
Molecular Weight232.19 g/mol
Exact Mass232.06
IUPAC Namediethyl (4R,5R)-2-oxo-1,3-dioxolane-4,5-dicarboxylate
SMILESCCOC(=O)[C@@H]1OC(=O)O[C@H]1C(=O)OCC
InChIInChI=1S/C9H12O7/c1-3-13-7(10)5-6(8(11)14-4-2)16-9(12)15-5/h5-6H,3-4H2,1-2H3/t5-,6-/m1/s1
InChIKeyKSWKOGWHUDSCFD-PHDIDXHHSA-N
XLogP0.02
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 50.02
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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Frequently Asked Questions

What is the IUPAC name of diethyl (4R,5R)-2-oxo-1,3-dioxolane-4,5-dicarboxylate?
The IUPAC name of diethyl (4R,5R)-2-oxo-1,3-dioxolane-4,5-dicarboxylate (CID 11138992) is diethyl (4R,5R)-2-oxo-1,3-dioxolane-4,5-dicarboxylate.
What is the SMILES notation for diethyl (4R,5R)-2-oxo-1,3-dioxolane-4,5-dicarboxylate?
The canonical SMILES for diethyl (4R,5R)-2-oxo-1,3-dioxolane-4,5-dicarboxylate is CCOC(=O)[C@@H]1OC(=O)O[C@H]1C(=O)OCC.
What is the InChIKey of diethyl (4R,5R)-2-oxo-1,3-dioxolane-4,5-dicarboxylate?
The InChIKey is KSWKOGWHUDSCFD-PHDIDXHHSA-N. The full InChI is InChI=1S/C9H12O7/c1-3-13-7(10)5-6(8(11)14-4-2)16-9(12)15-5/h5-6H,3-4H2,1-2H3/t5-,6-/m1/s1.
What are the key properties of diethyl (4R,5R)-2-oxo-1,3-dioxolane-4,5-dicarboxylate?
diethyl (4R,5R)-2-oxo-1,3-dioxolane-4,5-dicarboxylate has a molecular weight of 232.19 g/mol, XLogP of 0.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4R,5R)-2-oxo-1,3-dioxolane-4,5-dicarboxylate is sourced from PubChem (CID 11138992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).