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

C20H28O4 — CID 21301436

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

(1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 21301436) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

• Compound Name: (1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
• PubChem CID: 21301436
• Molecular Formula: C20H28O4
• Molecular Weight: 332.44 g/mol
• Exact Mass: 332.20
• IUPAC Name: (1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
• SMILES: CC1(C(=O)OCC2C(=O)OC3(C)CCC2C3(C)C)CC2C=CC1C2
• InChI: InChI=1S/C20H28O4/c1-18(2)15-7-8-20(18,4)24-16(21)14(15)11-23-17(22)19(3)10-12-5-6-13(19)9-12/h5-6,12-15H,7-11H2,1-4H3
• InChIKey: IEJBFDLZPQDJMA-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 (1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?

The IUPAC name of (1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 21301436) is (1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

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

The canonical SMILES for (1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is CC1(C(=O)OCC2C(=O)OC3(C)CCC2C3(C)C)CC2C=CC1C2.

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

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

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

(1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)methyl 2-methylbicyclo[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 (1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 21301436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).