[(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] 4-(trifluoromethyl)benzoate

C23H23F3O4 — CID 155532386

About [(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] 4-(trifluoromethyl)benzoate

[(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] 4-(trifluoromethyl)benzoate (PubChem CID 155532386) has the molecular formula C23H23F3O4 and a molecular weight of 420.43 g/mol. Its IUPAC name is [(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] 4-(trifluoromethyl)benzoate.

Molecular Properties

• Compound Name: [(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] 4-(trifluoromethyl)benzoate
• PubChem CID: 155532386
• Molecular Formula: C23H23F3O4
• Molecular Weight: 420.43 g/mol
• Exact Mass: 420.15
• IUPAC Name: [(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] 4-(trifluoromethyl)benzoate
• SMILES: C=C(C)[C@@H]1C/C=C(\C)[C@H](OC(=O)c2ccc(C(F)(F)F)cc2)CCC2=C[C@@H]1OC2=O
• InChI: InChI=1S/C23H23F3O4/c1-13(2)18-10-4-14(3)19(11-7-16-12-20(18)30-22(16)28)29-21(27)15-5-8-17(9-6-15)23(24,25)26/h4-6,8-9,12,18-20H,1,7,10-11H2,2-3H3/b14-4+/t18-,19+,20-/m0/s1
• InChIKey: QLADCLGQIYHEKF-ZAIWJUQASA-N
• XLogP: 5.41
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.43
LogP ≤ 5	5.41
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 [(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] 4-(trifluoromethyl)benzoate?

The IUPAC name of [(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] 4-(trifluoromethyl)benzoate (CID 155532386) is [(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] 4-(trifluoromethyl)benzoate.

What is the SMILES notation for [(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] 4-(trifluoromethyl)benzoate?

The canonical SMILES for [(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] 4-(trifluoromethyl)benzoate is C=C(C)[C@@H]1C/C=C(\C)[C@H](OC(=O)c2ccc(C(F)(F)F)cc2)CCC2=C[C@@H]1OC2=O.

What is the InChIKey of [(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] 4-(trifluoromethyl)benzoate?

The InChIKey is QLADCLGQIYHEKF-ZAIWJUQASA-N. The full InChI is InChI=1S/C23H23F3O4/c1-13(2)18-10-4-14(3)19(11-7-16-12-20(18)30-22(16)28)29-21(27)15-5-8-17(9-6-15)23(24,25)26/h4-6,8-9,12,18-20H,1,7,10-11H2,2-3H3/b14-4+/t18-,19+,20-/m0/s1.

What are the key properties of [(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] 4-(trifluoromethyl)benzoate?

[(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] 4-(trifluoromethyl)benzoate has a molecular weight of 420.43 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 155532386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).