diethyl (4S,5R)-7-methylidenespiro[2.4]heptane-4,5-dicarboxylate

C14H20O4 — CID 10753303

IUPACdiethyl (4S,5R)-7-methylidenespiro[2.4]heptane-4,5-dicarboxylate
SMILESC=C1C[C@@H](C(=O)OCC)[C@H](C(=O)OCC)C12CC2
InChIInChI=1S/C14H20O4/c1-4-17-12(15)10-8-9(3)14(6-7-14)11(10)13(16)18-5-2/h10-11H,3-8H2,1-2H3/t10-,11-/m1/s1
InChIKeyBWVJNCCUQCYKRY-GHMZBOCLSA-N
MW252.31 g/mol
LogP2.09
Rot. Bonds4

About diethyl (4S,5R)-7-methylidenespiro[2.4]heptane-4,5-dicarboxylate

diethyl (4S,5R)-7-methylidenespiro[2.4]heptane-4,5-dicarboxylate (PubChem CID 10753303) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is diethyl (4S,5R)-7-methylidenespiro[2.4]heptane-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (4S,5R)-7-methylidenespiro[2.4]heptane-4,5-dicarboxylate
PubChem CID10753303
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namediethyl (4S,5R)-7-methylidenespiro[2.4]heptane-4,5-dicarboxylate
SMILESC=C1C[C@@H](C(=O)OCC)[C@H](C(=O)OCC)C12CC2
InChIInChI=1S/C14H20O4/c1-4-17-12(15)10-8-9(3)14(6-7-14)11(10)13(16)18-5-2/h10-11H,3-8H2,1-2H3/t10-,11-/m1/s1
InChIKeyBWVJNCCUQCYKRY-GHMZBOCLSA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (4S,5R)-7-methylidenespiro[2.4]heptane-4,5-dicarboxylate?
The IUPAC name of diethyl (4S,5R)-7-methylidenespiro[2.4]heptane-4,5-dicarboxylate (CID 10753303) is diethyl (4S,5R)-7-methylidenespiro[2.4]heptane-4,5-dicarboxylate.
What is the SMILES notation for diethyl (4S,5R)-7-methylidenespiro[2.4]heptane-4,5-dicarboxylate?
The canonical SMILES for diethyl (4S,5R)-7-methylidenespiro[2.4]heptane-4,5-dicarboxylate is C=C1C[C@@H](C(=O)OCC)[C@H](C(=O)OCC)C12CC2.
What is the InChIKey of diethyl (4S,5R)-7-methylidenespiro[2.4]heptane-4,5-dicarboxylate?
The InChIKey is BWVJNCCUQCYKRY-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H20O4/c1-4-17-12(15)10-8-9(3)14(6-7-14)11(10)13(16)18-5-2/h10-11H,3-8H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of diethyl (4S,5R)-7-methylidenespiro[2.4]heptane-4,5-dicarboxylate?
diethyl (4S,5R)-7-methylidenespiro[2.4]heptane-4,5-dicarboxylate has a molecular weight of 252.31 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4S,5R)-7-methylidenespiro[2.4]heptane-4,5-dicarboxylate is sourced from PubChem (CID 10753303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).