diethyl (1R,5S)-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate

C12H16O6 — CID 71730024

IUPACdiethyl (1R,5S)-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@@H]2OC(=O)[C@@H]2C1
InChIInChI=1S/C12H16O6/c1-3-16-10(14)12(11(15)17-4-2)5-7-8(6-12)18-9(7)13/h7-8H,3-6H2,1-2H3/t7-,8+/m1/s1
InChIKeyVFXHYINPHYMGLN-SFYZADRCSA-N
MW256.25 g/mol
LogP0.43
Rot. Bonds4

About diethyl (1R,5S)-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate

diethyl (1R,5S)-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate (PubChem CID 71730024) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is diethyl (1R,5S)-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,5S)-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
PubChem CID71730024
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Namediethyl (1R,5S)-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@@H]2OC(=O)[C@@H]2C1
InChIInChI=1S/C12H16O6/c1-3-16-10(14)12(11(15)17-4-2)5-7-8(6-12)18-9(7)13/h7-8H,3-6H2,1-2H3/t7-,8+/m1/s1
InChIKeyVFXHYINPHYMGLN-SFYZADRCSA-N
XLogP0.43
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (1R,5S)-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate?
The IUPAC name of diethyl (1R,5S)-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate (CID 71730024) is diethyl (1R,5S)-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate.
What is the SMILES notation for diethyl (1R,5S)-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate?
The canonical SMILES for diethyl (1R,5S)-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C[C@@H]2OC(=O)[C@@H]2C1.
What is the InChIKey of diethyl (1R,5S)-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate?
The InChIKey is VFXHYINPHYMGLN-SFYZADRCSA-N. The full InChI is InChI=1S/C12H16O6/c1-3-16-10(14)12(11(15)17-4-2)5-7-8(6-12)18-9(7)13/h7-8H,3-6H2,1-2H3/t7-,8+/m1/s1.
What are the key properties of diethyl (1R,5S)-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate?
diethyl (1R,5S)-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate has a molecular weight of 256.25 g/mol, XLogP of 0.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,5S)-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate is sourced from PubChem (CID 71730024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).