diethyl (2S,3S)-1,4-dioxaspiro[4.5]dec-7-ene-2,3-dicarboxylate

C14H20O6 — CID 101416563

IUPACdiethyl (2S,3S)-1,4-dioxaspiro[4.5]dec-7-ene-2,3-dicarboxylate
SMILESCCOC(=O)[C@H]1OC2(CC=CCC2)O[C@@H]1C(=O)OCC
InChIInChI=1S/C14H20O6/c1-3-17-12(15)10-11(13(16)18-4-2)20-14(19-10)8-6-5-7-9-14/h5-6,10-11H,3-4,7-9H2,1-2H3/t10-,11-/m0/s1
InChIKeyHLGVWMBZWHSWJG-QWRGUYRKSA-N
MW284.31 g/mol
LogP1.33
Rot. Bonds4

About diethyl (2S,3S)-1,4-dioxaspiro[4.5]dec-7-ene-2,3-dicarboxylate

diethyl (2S,3S)-1,4-dioxaspiro[4.5]dec-7-ene-2,3-dicarboxylate (PubChem CID 101416563) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is diethyl (2S,3S)-1,4-dioxaspiro[4.5]dec-7-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (2S,3S)-1,4-dioxaspiro[4.5]dec-7-ene-2,3-dicarboxylate
PubChem CID101416563
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Namediethyl (2S,3S)-1,4-dioxaspiro[4.5]dec-7-ene-2,3-dicarboxylate
SMILESCCOC(=O)[C@H]1OC2(CC=CCC2)O[C@@H]1C(=O)OCC
InChIInChI=1S/C14H20O6/c1-3-17-12(15)10-11(13(16)18-4-2)20-14(19-10)8-6-5-7-9-14/h5-6,10-11H,3-4,7-9H2,1-2H3/t10-,11-/m0/s1
InChIKeyHLGVWMBZWHSWJG-QWRGUYRKSA-N
XLogP1.33
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze diethyl (2S,3S)-1,4-dioxaspiro[4.5]dec-7-ene-2,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl (2S,3S)-1,4-dioxaspiro[4.5]dec-7-ene-2,3-dicarboxylate?
The IUPAC name of diethyl (2S,3S)-1,4-dioxaspiro[4.5]dec-7-ene-2,3-dicarboxylate (CID 101416563) is diethyl (2S,3S)-1,4-dioxaspiro[4.5]dec-7-ene-2,3-dicarboxylate.
What is the SMILES notation for diethyl (2S,3S)-1,4-dioxaspiro[4.5]dec-7-ene-2,3-dicarboxylate?
The canonical SMILES for diethyl (2S,3S)-1,4-dioxaspiro[4.5]dec-7-ene-2,3-dicarboxylate is CCOC(=O)[C@H]1OC2(CC=CCC2)O[C@@H]1C(=O)OCC.
What is the InChIKey of diethyl (2S,3S)-1,4-dioxaspiro[4.5]dec-7-ene-2,3-dicarboxylate?
The InChIKey is HLGVWMBZWHSWJG-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H20O6/c1-3-17-12(15)10-11(13(16)18-4-2)20-14(19-10)8-6-5-7-9-14/h5-6,10-11H,3-4,7-9H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of diethyl (2S,3S)-1,4-dioxaspiro[4.5]dec-7-ene-2,3-dicarboxylate?
diethyl (2S,3S)-1,4-dioxaspiro[4.5]dec-7-ene-2,3-dicarboxylate has a molecular weight of 284.31 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S,3S)-1,4-dioxaspiro[4.5]dec-7-ene-2,3-dicarboxylate is sourced from PubChem (CID 101416563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).