diethyl (2R,3R,4R)-4-propan-2-yloxolane-2,3-dicarboxylate

C13H22O5 — CID 132820999

IUPACdiethyl (2R,3R,4R)-4-propan-2-yloxolane-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(C)C)CO[C@H]1C(=O)OCC
InChIInChI=1S/C13H22O5/c1-5-16-12(14)10-9(8(3)4)7-18-11(10)13(15)17-6-2/h8-11H,5-7H2,1-4H3/t9-,10-,11-/m1/s1
InChIKeyCEVFCRXSZMBIMF-GMTAPVOTSA-N
MW258.31 g/mol
LogP1.40
Rot. Bonds5

About diethyl (2R,3R,4R)-4-propan-2-yloxolane-2,3-dicarboxylate

diethyl (2R,3R,4R)-4-propan-2-yloxolane-2,3-dicarboxylate (PubChem CID 132820999) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is diethyl (2R,3R,4R)-4-propan-2-yloxolane-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (2R,3R,4R)-4-propan-2-yloxolane-2,3-dicarboxylate
PubChem CID132820999
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Namediethyl (2R,3R,4R)-4-propan-2-yloxolane-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(C)C)CO[C@H]1C(=O)OCC
InChIInChI=1S/C13H22O5/c1-5-16-12(14)10-9(8(3)4)7-18-11(10)13(15)17-6-2/h8-11H,5-7H2,1-4H3/t9-,10-,11-/m1/s1
InChIKeyCEVFCRXSZMBIMF-GMTAPVOTSA-N
XLogP1.40
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl (2R,3R,4R)-4-propan-2-yloxolane-2,3-dicarboxylate?
The IUPAC name of diethyl (2R,3R,4R)-4-propan-2-yloxolane-2,3-dicarboxylate (CID 132820999) is diethyl (2R,3R,4R)-4-propan-2-yloxolane-2,3-dicarboxylate.
What is the SMILES notation for diethyl (2R,3R,4R)-4-propan-2-yloxolane-2,3-dicarboxylate?
The canonical SMILES for diethyl (2R,3R,4R)-4-propan-2-yloxolane-2,3-dicarboxylate is CCOC(=O)[C@@H]1[C@@H](C(C)C)CO[C@H]1C(=O)OCC.
What is the InChIKey of diethyl (2R,3R,4R)-4-propan-2-yloxolane-2,3-dicarboxylate?
The InChIKey is CEVFCRXSZMBIMF-GMTAPVOTSA-N. The full InChI is InChI=1S/C13H22O5/c1-5-16-12(14)10-9(8(3)4)7-18-11(10)13(15)17-6-2/h8-11H,5-7H2,1-4H3/t9-,10-,11-/m1/s1.
What are the key properties of diethyl (2R,3R,4R)-4-propan-2-yloxolane-2,3-dicarboxylate?
diethyl (2R,3R,4R)-4-propan-2-yloxolane-2,3-dicarboxylate has a molecular weight of 258.31 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,3R,4R)-4-propan-2-yloxolane-2,3-dicarboxylate is sourced from PubChem (CID 132820999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).