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

C19H26O4 — CID 21301418

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

2-(3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)propan-2-yl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 21301418) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is 2-(3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)propan-2-yl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2-(3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)propan-2-yl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
• PubChem CID: 21301418
• Molecular Formula: C19H26O4
• Molecular Weight: 318.41 g/mol
• Exact Mass: 318.18
• IUPAC Name: 2-(3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)propan-2-yl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
• SMILES: CC(C)(OC(=O)C1(C)CC2C=CC1C2)C1C(=O)OC2CCC1C2
• InChI: InChI=1S/C19H26O4/c1-18(2,15-12-5-7-14(9-12)22-16(15)20)23-17(21)19(3)10-11-4-6-13(19)8-11/h4,6,11-15H,5,7-10H2,1-3H3
• InChIKey: HBOXFYPGVIKRKA-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	318.41
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)propan-2-yl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?

The IUPAC name of 2-(3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)propan-2-yl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 21301418) is 2-(3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)propan-2-yl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

What is the SMILES notation for 2-(3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)propan-2-yl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?

The canonical SMILES for 2-(3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)propan-2-yl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(C)(OC(=O)C1(C)CC2C=CC1C2)C1C(=O)OC2CCC1C2.

What is the InChIKey of 2-(3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)propan-2-yl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?

The InChIKey is HBOXFYPGVIKRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4/c1-18(2,15-12-5-7-14(9-12)22-16(15)20)23-17(21)19(3)10-11-4-6-13(19)8-11/h4,6,11-15H,5,7-10H2,1-3H3.

What are the key properties of 2-(3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)propan-2-yl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?

2-(3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)propan-2-yl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 318.41 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)propan-2-yl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 21301418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).