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

C11H18O6 — CID 774789

IUPACdiethyl (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
SMILESCCOC(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)OCC
InChIInChI=1S/C11H18O6/c1-5-14-9(12)7-8(10(13)15-6-2)17-11(3,4)16-7/h7-8H,5-6H2,1-4H3/t7-,8-/m1/s1
InChIKeyMCNKHXZIPATURB-HTQZYQBOSA-N
MW246.26 g/mol
LogP0.63
Rot. Bonds4

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

diethyl (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate (PubChem CID 774789) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is diethyl (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
PubChem CID774789
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Namediethyl (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
SMILESCCOC(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)OCC
InChIInChI=1S/C11H18O6/c1-5-14-9(12)7-8(10(13)15-6-2)17-11(3,4)16-7/h7-8H,5-6H2,1-4H3/t7-,8-/m1/s1
InChIKeyMCNKHXZIPATURB-HTQZYQBOSA-N
XLogP0.63
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate?
The IUPAC name of diethyl (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate (CID 774789) is diethyl (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate.
What is the SMILES notation for diethyl (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate?
The canonical SMILES for diethyl (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate is CCOC(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)OCC.
What is the InChIKey of diethyl (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate?
The InChIKey is MCNKHXZIPATURB-HTQZYQBOSA-N. The full InChI is InChI=1S/C11H18O6/c1-5-14-9(12)7-8(10(13)15-6-2)17-11(3,4)16-7/h7-8H,5-6H2,1-4H3/t7-,8-/m1/s1.
What are the key properties of diethyl (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate?
diethyl (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate has a molecular weight of 246.26 g/mol, XLogP of 0.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate is sourced from PubChem (CID 774789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).