diethyl (2R,3R,4S)-4-ethyloxolane-2,3-dicarboxylate

C12H20O5 — CID 132820998

IUPACdiethyl (2R,3R,4S)-4-ethyloxolane-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@H](CC)CO[C@H]1C(=O)OCC
InChIInChI=1S/C12H20O5/c1-4-8-7-17-10(12(14)16-6-3)9(8)11(13)15-5-2/h8-10H,4-7H2,1-3H3/t8-,9-,10-/m1/s1
InChIKeyNEHSSMUBZIRCKT-OPRDCNLKSA-N
MW244.29 g/mol
LogP1.15
Rot. Bonds5

About diethyl (2R,3R,4S)-4-ethyloxolane-2,3-dicarboxylate

diethyl (2R,3R,4S)-4-ethyloxolane-2,3-dicarboxylate (PubChem CID 132820998) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is diethyl (2R,3R,4S)-4-ethyloxolane-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (2R,3R,4S)-4-ethyloxolane-2,3-dicarboxylate
PubChem CID132820998
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Namediethyl (2R,3R,4S)-4-ethyloxolane-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@H](CC)CO[C@H]1C(=O)OCC
InChIInChI=1S/C12H20O5/c1-4-8-7-17-10(12(14)16-6-3)9(8)11(13)15-5-2/h8-10H,4-7H2,1-3H3/t8-,9-,10-/m1/s1
InChIKeyNEHSSMUBZIRCKT-OPRDCNLKSA-N
XLogP1.15
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl (2R,3R,4S)-4-ethyloxolane-2,3-dicarboxylate?
The IUPAC name of diethyl (2R,3R,4S)-4-ethyloxolane-2,3-dicarboxylate (CID 132820998) is diethyl (2R,3R,4S)-4-ethyloxolane-2,3-dicarboxylate.
What is the SMILES notation for diethyl (2R,3R,4S)-4-ethyloxolane-2,3-dicarboxylate?
The canonical SMILES for diethyl (2R,3R,4S)-4-ethyloxolane-2,3-dicarboxylate is CCOC(=O)[C@@H]1[C@H](CC)CO[C@H]1C(=O)OCC.
What is the InChIKey of diethyl (2R,3R,4S)-4-ethyloxolane-2,3-dicarboxylate?
The InChIKey is NEHSSMUBZIRCKT-OPRDCNLKSA-N. The full InChI is InChI=1S/C12H20O5/c1-4-8-7-17-10(12(14)16-6-3)9(8)11(13)15-5-2/h8-10H,4-7H2,1-3H3/t8-,9-,10-/m1/s1.
What are the key properties of diethyl (2R,3R,4S)-4-ethyloxolane-2,3-dicarboxylate?
diethyl (2R,3R,4S)-4-ethyloxolane-2,3-dicarboxylate has a molecular weight of 244.29 g/mol, XLogP of 1.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,3R,4S)-4-ethyloxolane-2,3-dicarboxylate is sourced from PubChem (CID 132820998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).