diethyl (1R,7S)-bicyclo[5.2.0]non-5-ene-2,2-dicarboxylate

C15H22O4 — CID 134981787

IUPACdiethyl (1R,7S)-bicyclo[5.2.0]non-5-ene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC=C[C@@H]2CC[C@H]21
InChIInChI=1S/C15H22O4/c1-3-18-13(16)15(14(17)19-4-2)10-6-5-7-11-8-9-12(11)15/h5,7,11-12H,3-4,6,8-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyDGSXGFRZRPWQCM-VXGBXAGGSA-N
MW266.34 g/mol
LogP2.48
Rot. Bonds4

About diethyl (1R,7S)-bicyclo[5.2.0]non-5-ene-2,2-dicarboxylate

diethyl (1R,7S)-bicyclo[5.2.0]non-5-ene-2,2-dicarboxylate (PubChem CID 134981787) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is diethyl (1R,7S)-bicyclo[5.2.0]non-5-ene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,7S)-bicyclo[5.2.0]non-5-ene-2,2-dicarboxylate
PubChem CID134981787
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Namediethyl (1R,7S)-bicyclo[5.2.0]non-5-ene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC=C[C@@H]2CC[C@H]21
InChIInChI=1S/C15H22O4/c1-3-18-13(16)15(14(17)19-4-2)10-6-5-7-11-8-9-12(11)15/h5,7,11-12H,3-4,6,8-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyDGSXGFRZRPWQCM-VXGBXAGGSA-N
XLogP2.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.48
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,7S)-bicyclo[5.2.0]non-5-ene-2,2-dicarboxylate?
The IUPAC name of diethyl (1R,7S)-bicyclo[5.2.0]non-5-ene-2,2-dicarboxylate (CID 134981787) is diethyl (1R,7S)-bicyclo[5.2.0]non-5-ene-2,2-dicarboxylate.
What is the SMILES notation for diethyl (1R,7S)-bicyclo[5.2.0]non-5-ene-2,2-dicarboxylate?
The canonical SMILES for diethyl (1R,7S)-bicyclo[5.2.0]non-5-ene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CCC=C[C@@H]2CC[C@H]21.
What is the InChIKey of diethyl (1R,7S)-bicyclo[5.2.0]non-5-ene-2,2-dicarboxylate?
The InChIKey is DGSXGFRZRPWQCM-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H22O4/c1-3-18-13(16)15(14(17)19-4-2)10-6-5-7-11-8-9-12(11)15/h5,7,11-12H,3-4,6,8-10H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of diethyl (1R,7S)-bicyclo[5.2.0]non-5-ene-2,2-dicarboxylate?
diethyl (1R,7S)-bicyclo[5.2.0]non-5-ene-2,2-dicarboxylate has a molecular weight of 266.34 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,7S)-bicyclo[5.2.0]non-5-ene-2,2-dicarboxylate is sourced from PubChem (CID 134981787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).