diethyl 4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,6-dicarboxylate

C12H18O6 — CID 67193395

IUPACdiethyl 4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,6-dicarboxylate
SMILESCCOC(=O)C1CC(C(=O)OCC)C2OCOC12
InChIInChI=1S/C12H18O6/c1-3-15-11(13)7-5-8(12(14)16-4-2)10-9(7)17-6-18-10/h7-10H,3-6H2,1-2H3
InChIKeySREDKYAERLNRDK-UHFFFAOYSA-N
MW258.27 g/mol
LogP0.49
Rot. Bonds4

About diethyl 4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,6-dicarboxylate

diethyl 4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,6-dicarboxylate (PubChem CID 67193395) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is diethyl 4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,6-dicarboxylate
PubChem CID67193395
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Namediethyl 4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,6-dicarboxylate
SMILESCCOC(=O)C1CC(C(=O)OCC)C2OCOC12
InChIInChI=1S/C12H18O6/c1-3-15-11(13)7-5-8(12(14)16-4-2)10-9(7)17-6-18-10/h7-10H,3-6H2,1-2H3
InChIKeySREDKYAERLNRDK-UHFFFAOYSA-N
XLogP0.49
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,6-dicarboxylate?
The IUPAC name of diethyl 4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,6-dicarboxylate (CID 67193395) is diethyl 4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,6-dicarboxylate.
What is the SMILES notation for diethyl 4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,6-dicarboxylate?
The canonical SMILES for diethyl 4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,6-dicarboxylate is CCOC(=O)C1CC(C(=O)OCC)C2OCOC12.
What is the InChIKey of diethyl 4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,6-dicarboxylate?
The InChIKey is SREDKYAERLNRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6/c1-3-15-11(13)7-5-8(12(14)16-4-2)10-9(7)17-6-18-10/h7-10H,3-6H2,1-2H3.
What are the key properties of diethyl 4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,6-dicarboxylate?
diethyl 4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,6-dicarboxylate has a molecular weight of 258.27 g/mol, XLogP of 0.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,6-dicarboxylate is sourced from PubChem (CID 67193395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).