diethyl (1R,5S,7E)-7-ethylidenespiro[bicyclo[3.2.0]heptane-6,1'-cyclopropane]-3,3-dicarboxylate

C17H24O4 — CID 134944140

IUPACdiethyl (1R,5S,7E)-7-ethylidenespiro[bicyclo[3.2.0]heptane-6,1'-cyclopropane]-3,3-dicarboxylate
SMILESC/C=C1\[C@@H]2CC(C(=O)OCC)(C(=O)OCC)C[C@@H]2C12CC2
InChIInChI=1S/C17H24O4/c1-4-12-11-9-17(14(18)20-5-2,15(19)21-6-3)10-13(11)16(12)7-8-16/h4,11,13H,5-10H2,1-3H3/b12-4+/t11-,13-/m0/s1
InChIKeyQZXLJGZKZXOZRJ-KCUGRFIWSA-N
MW292.38 g/mol
LogP2.87
Rot. Bonds4

About diethyl (1R,5S,7E)-7-ethylidenespiro[bicyclo[3.2.0]heptane-6,1'-cyclopropane]-3,3-dicarboxylate

diethyl (1R,5S,7E)-7-ethylidenespiro[bicyclo[3.2.0]heptane-6,1'-cyclopropane]-3,3-dicarboxylate (PubChem CID 134944140) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is diethyl (1R,5S,7E)-7-ethylidenespiro[bicyclo[3.2.0]heptane-6,1'-cyclopropane]-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,5S,7E)-7-ethylidenespiro[bicyclo[3.2.0]heptane-6,1'-cyclopropane]-3,3-dicarboxylate
PubChem CID134944140
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Namediethyl (1R,5S,7E)-7-ethylidenespiro[bicyclo[3.2.0]heptane-6,1'-cyclopropane]-3,3-dicarboxylate
SMILESC/C=C1\[C@@H]2CC(C(=O)OCC)(C(=O)OCC)C[C@@H]2C12CC2
InChIInChI=1S/C17H24O4/c1-4-12-11-9-17(14(18)20-5-2,15(19)21-6-3)10-13(11)16(12)7-8-16/h4,11,13H,5-10H2,1-3H3/b12-4+/t11-,13-/m0/s1
InChIKeyQZXLJGZKZXOZRJ-KCUGRFIWSA-N
XLogP2.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (1R,5S,7E)-7-ethylidenespiro[bicyclo[3.2.0]heptane-6,1'-cyclopropane]-3,3-dicarboxylate?
The IUPAC name of diethyl (1R,5S,7E)-7-ethylidenespiro[bicyclo[3.2.0]heptane-6,1'-cyclopropane]-3,3-dicarboxylate (CID 134944140) is diethyl (1R,5S,7E)-7-ethylidenespiro[bicyclo[3.2.0]heptane-6,1'-cyclopropane]-3,3-dicarboxylate.
What is the SMILES notation for diethyl (1R,5S,7E)-7-ethylidenespiro[bicyclo[3.2.0]heptane-6,1'-cyclopropane]-3,3-dicarboxylate?
The canonical SMILES for diethyl (1R,5S,7E)-7-ethylidenespiro[bicyclo[3.2.0]heptane-6,1'-cyclopropane]-3,3-dicarboxylate is C/C=C1\[C@@H]2CC(C(=O)OCC)(C(=O)OCC)C[C@@H]2C12CC2.
What is the InChIKey of diethyl (1R,5S,7E)-7-ethylidenespiro[bicyclo[3.2.0]heptane-6,1'-cyclopropane]-3,3-dicarboxylate?
The InChIKey is QZXLJGZKZXOZRJ-KCUGRFIWSA-N. The full InChI is InChI=1S/C17H24O4/c1-4-12-11-9-17(14(18)20-5-2,15(19)21-6-3)10-13(11)16(12)7-8-16/h4,11,13H,5-10H2,1-3H3/b12-4+/t11-,13-/m0/s1.
What are the key properties of diethyl (1R,5S,7E)-7-ethylidenespiro[bicyclo[3.2.0]heptane-6,1'-cyclopropane]-3,3-dicarboxylate?
diethyl (1R,5S,7E)-7-ethylidenespiro[bicyclo[3.2.0]heptane-6,1'-cyclopropane]-3,3-dicarboxylate has a molecular weight of 292.38 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,5S,7E)-7-ethylidenespiro[bicyclo[3.2.0]heptane-6,1'-cyclopropane]-3,3-dicarboxylate is sourced from PubChem (CID 134944140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).