1-(1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C20H28O4 — CID 21301415

About 1-(1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

1-(1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 21301415) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is 1-(1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

• Compound Name: 1-(1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
• PubChem CID: 21301415
• Molecular Formula: C20H28O4
• Molecular Weight: 332.44 g/mol
• Exact Mass: 332.20
• IUPAC Name: 1-(1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
• SMILES: CC(OC(=O)C1CC2C=CC1C2)C1C(=O)OC2(C)CCC1C2(C)C
• InChI: InChI=1S/C20H28O4/c1-11(23-17(21)14-10-12-5-6-13(14)9-12)16-15-7-8-20(4,19(15,2)3)24-18(16)22/h5-6,11-16H,7-10H2,1-4H3
• InChIKey: VJJJDIQIYDDCMT-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	332.44
LogP ≤ 5	3.50
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 1-(1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?

The IUPAC name of 1-(1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 21301415) is 1-(1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

What is the SMILES notation for 1-(1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?

The canonical SMILES for 1-(1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(OC(=O)C1CC2C=CC1C2)C1C(=O)OC2(C)CCC1C2(C)C.

What is the InChIKey of 1-(1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?

The InChIKey is VJJJDIQIYDDCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O4/c1-11(23-17(21)14-10-12-5-6-13(14)9-12)16-15-7-8-20(4,19(15,2)3)24-18(16)22/h5-6,11-16H,7-10H2,1-4H3.

What are the key properties of 1-(1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?

1-(1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 332.44 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 21301415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).