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

C14H20O4 — CID 135072015

IUPACdiethyl (4S,5S)-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+/m0/s1
InChIKeyBWVJNCCUQCYKRY-WDEREUQCSA-N
MW252.31 g/mol
LogP2.09
Rot. Bonds4

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

diethyl (4S,5S)-7-methylidenespiro[2.4]heptane-4,5-dicarboxylate (PubChem CID 135072015) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is diethyl (4S,5S)-7-methylidenespiro[2.4]heptane-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (4S,5S)-7-methylidenespiro[2.4]heptane-4,5-dicarboxylate
PubChem CID135072015
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namediethyl (4S,5S)-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+/m0/s1
InChIKeyBWVJNCCUQCYKRY-WDEREUQCSA-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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Related Compounds

diethyl (1R,2R)-4-methylidenecyclopentane-1,2-dicarboxylate
CID 929224
Diethyl 4-methylenecyclopentane-1,2-dicarboxylate
CID 556160
Bicyclo[2.2.1]hept-2-ene-5,6-dicarboxylic acid, 2-methyl-, diethyl ester
CID 556803
cis-diethyl (2S,5R)-2-methyl-5-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 11161506
ethyl 2-[(1S,3S)-1-methyl-2-methylidene-3-prop-1-en-2-ylcyclopentyl]acetate
CID 11299013
ethyl 2-[(1S,3S)-1-methyl-2-methylidene-3-propan-2-ylcyclopentyl]acetate
CID 13572317
cis-diethyl (3S,4R)-3-methyl-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 101897662
Diethyl 1-prop-1-en-2-ylbicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 134979862
diethyl (4S)-3,3-dimethyl-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 138965404
Diethyl 3,3-dimethyl-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 176435337
Diethyl 3,3-dimethyl-4-methylene-5-(trimethylsilyl)-1,2-cyclopentanedicarboxylate
CID 552786
1,2-Cyclopentanedicarboxylic acid, 3-methyl-4-methylene-, dimethyl ester
CID 564785

Frequently Asked Questions

What is the IUPAC name of diethyl (4S,5S)-7-methylidenespiro[2.4]heptane-4,5-dicarboxylate?
The IUPAC name of diethyl (4S,5S)-7-methylidenespiro[2.4]heptane-4,5-dicarboxylate (CID 135072015) is diethyl (4S,5S)-7-methylidenespiro[2.4]heptane-4,5-dicarboxylate.
What is the SMILES notation for diethyl (4S,5S)-7-methylidenespiro[2.4]heptane-4,5-dicarboxylate?
The canonical SMILES for diethyl (4S,5S)-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,5S)-7-methylidenespiro[2.4]heptane-4,5-dicarboxylate?
The InChIKey is BWVJNCCUQCYKRY-WDEREUQCSA-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+/m0/s1.
What are the key properties of diethyl (4S,5S)-7-methylidenespiro[2.4]heptane-4,5-dicarboxylate?
diethyl (4S,5S)-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,5S)-7-methylidenespiro[2.4]heptane-4,5-dicarboxylate is sourced from PubChem (CID 135072015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).