diethyl (2S,3R)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate

C10H14O7 — CID 10198766

IUPACdiethyl (2S,3R)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate
SMILESCCOC(=O)[C@H]1OC(=O)C[C@]1(O)C(=O)OCC
InChIInChI=1S/C10H14O7/c1-3-15-8(12)7-10(14,5-6(11)17-7)9(13)16-4-2/h7,14H,3-5H2,1-2H3/t7-,10-/m1/s1
InChIKeyJLPBCOZEBZAKOS-GMSGAONNSA-N
MW246.21 g/mol
LogP-0.84
Rot. Bonds4

About diethyl (2S,3R)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate

diethyl (2S,3R)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate (PubChem CID 10198766) has the molecular formula C10H14O7 and a molecular weight of 246.21 g/mol. Its IUPAC name is diethyl (2S,3R)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (2S,3R)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate
PubChem CID10198766
Molecular FormulaC10H14O7
Molecular Weight246.21 g/mol
Exact Mass246.07
IUPAC Namediethyl (2S,3R)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate
SMILESCCOC(=O)[C@H]1OC(=O)C[C@]1(O)C(=O)OCC
InChIInChI=1S/C10H14O7/c1-3-15-8(12)7-10(14,5-6(11)17-7)9(13)16-4-2/h7,14H,3-5H2,1-2H3/t7-,10-/m1/s1
InChIKeyJLPBCOZEBZAKOS-GMSGAONNSA-N
XLogP-0.84
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
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 (2S,3R)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate?
The IUPAC name of diethyl (2S,3R)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate (CID 10198766) is diethyl (2S,3R)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate.
What is the SMILES notation for diethyl (2S,3R)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate?
The canonical SMILES for diethyl (2S,3R)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate is CCOC(=O)[C@H]1OC(=O)C[C@]1(O)C(=O)OCC.
What is the InChIKey of diethyl (2S,3R)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate?
The InChIKey is JLPBCOZEBZAKOS-GMSGAONNSA-N. The full InChI is InChI=1S/C10H14O7/c1-3-15-8(12)7-10(14,5-6(11)17-7)9(13)16-4-2/h7,14H,3-5H2,1-2H3/t7-,10-/m1/s1.
What are the key properties of diethyl (2S,3R)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate?
diethyl (2S,3R)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate has a molecular weight of 246.21 g/mol, XLogP of -0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S,3R)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate is sourced from PubChem (CID 10198766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).