(3-oxo-2-oxabicyclo[3.2.1]octan-4-yl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

C16H20O4 — CID 21301427

IUPAC(3-oxo-2-oxabicyclo[3.2.1]octan-4-yl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1(C(=O)OC2C(=O)OC3CCC2C3)CC2C=CC1C2
InChIInChI=1S/C16H20O4/c1-16(8-9-2-4-11(16)6-9)15(18)20-13-10-3-5-12(7-10)19-14(13)17/h2,4,9-13H,3,5-8H2,1H3
InChIKeyJFMBRGUFYFFWJU-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.23
Rot. Bonds2

About (3-oxo-2-oxabicyclo[3.2.1]octan-4-yl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

(3-oxo-2-oxabicyclo[3.2.1]octan-4-yl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 21301427) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is (3-oxo-2-oxabicyclo[3.2.1]octan-4-yl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(3-oxo-2-oxabicyclo[3.2.1]octan-4-yl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID21301427
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name(3-oxo-2-oxabicyclo[3.2.1]octan-4-yl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1(C(=O)OC2C(=O)OC3CCC2C3)CC2C=CC1C2
InChIInChI=1S/C16H20O4/c1-16(8-9-2-4-11(16)6-9)15(18)20-13-10-3-5-12(7-10)19-14(13)17/h2,4,9-13H,3,5-8H2,1H3
InChIKeyJFMBRGUFYFFWJU-UHFFFAOYSA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3-oxo-2-oxabicyclo[3.2.1]octan-4-yl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-oxo-2-oxabicyclo[3.2.1]octan-4-yl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (3-oxo-2-oxabicyclo[3.2.1]octan-4-yl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 21301427) is (3-oxo-2-oxabicyclo[3.2.1]octan-4-yl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (3-oxo-2-oxabicyclo[3.2.1]octan-4-yl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (3-oxo-2-oxabicyclo[3.2.1]octan-4-yl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is CC1(C(=O)OC2C(=O)OC3CCC2C3)CC2C=CC1C2.
What is the InChIKey of (3-oxo-2-oxabicyclo[3.2.1]octan-4-yl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is JFMBRGUFYFFWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-16(8-9-2-4-11(16)6-9)15(18)20-13-10-3-5-12(7-10)19-14(13)17/h2,4,9-13H,3,5-8H2,1H3.
What are the key properties of (3-oxo-2-oxabicyclo[3.2.1]octan-4-yl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
(3-oxo-2-oxabicyclo[3.2.1]octan-4-yl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 276.33 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-2-oxabicyclo[3.2.1]octan-4-yl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 21301427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).