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

C13H22O6 — CID 46217239

IUPACdiethyl (4S,5S)-2,2-diethyl-1,3-dioxolane-4,5-dicarboxylate
SMILESCCOC(=O)[C@H]1OC(CC)(CC)O[C@@H]1C(=O)OCC
InChIInChI=1S/C13H22O6/c1-5-13(6-2)18-9(11(14)16-7-3)10(19-13)12(15)17-8-4/h9-10H,5-8H2,1-4H3/t9-,10-/m0/s1
InChIKeyFWASNAKBEXBREB-UWVGGRQHSA-N
MW274.31 g/mol
LogP1.41
Rot. Bonds6

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

diethyl (4S,5S)-2,2-diethyl-1,3-dioxolane-4,5-dicarboxylate (PubChem CID 46217239) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is diethyl (4S,5S)-2,2-diethyl-1,3-dioxolane-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (4S,5S)-2,2-diethyl-1,3-dioxolane-4,5-dicarboxylate
PubChem CID46217239
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Namediethyl (4S,5S)-2,2-diethyl-1,3-dioxolane-4,5-dicarboxylate
SMILESCCOC(=O)[C@H]1OC(CC)(CC)O[C@@H]1C(=O)OCC
InChIInChI=1S/C13H22O6/c1-5-13(6-2)18-9(11(14)16-7-3)10(19-13)12(15)17-8-4/h9-10H,5-8H2,1-4H3/t9-,10-/m0/s1
InChIKeyFWASNAKBEXBREB-UWVGGRQHSA-N
XLogP1.41
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl (4S,5S)-2,2-diethyl-1,3-dioxolane-4,5-dicarboxylate?
The IUPAC name of diethyl (4S,5S)-2,2-diethyl-1,3-dioxolane-4,5-dicarboxylate (CID 46217239) is diethyl (4S,5S)-2,2-diethyl-1,3-dioxolane-4,5-dicarboxylate.
What is the SMILES notation for diethyl (4S,5S)-2,2-diethyl-1,3-dioxolane-4,5-dicarboxylate?
The canonical SMILES for diethyl (4S,5S)-2,2-diethyl-1,3-dioxolane-4,5-dicarboxylate is CCOC(=O)[C@H]1OC(CC)(CC)O[C@@H]1C(=O)OCC.
What is the InChIKey of diethyl (4S,5S)-2,2-diethyl-1,3-dioxolane-4,5-dicarboxylate?
The InChIKey is FWASNAKBEXBREB-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H22O6/c1-5-13(6-2)18-9(11(14)16-7-3)10(19-13)12(15)17-8-4/h9-10H,5-8H2,1-4H3/t9-,10-/m0/s1.
What are the key properties of diethyl (4S,5S)-2,2-diethyl-1,3-dioxolane-4,5-dicarboxylate?
diethyl (4S,5S)-2,2-diethyl-1,3-dioxolane-4,5-dicarboxylate has a molecular weight of 274.31 g/mol, XLogP of 1.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4S,5S)-2,2-diethyl-1,3-dioxolane-4,5-dicarboxylate is sourced from PubChem (CID 46217239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).