methyl 3-[4-[2,3-dimethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate

C23H30F6O6 — CID 59893056

About methyl 3-[4-[2,3-dimethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate

methyl 3-[4-[2,3-dimethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate (PubChem CID 59893056) has the molecular formula C23H30F6O6 and a molecular weight of 516.48 g/mol. Its IUPAC name is methyl 3-[4-[2,3-dimethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: methyl 3-[4-[2,3-dimethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate
• PubChem CID: 59893056
• Molecular Formula: C23H30F6O6
• Molecular Weight: 516.48 g/mol
• Exact Mass: 516.19
• IUPAC Name: methyl 3-[4-[2,3-dimethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate
• SMILES: COC(=O)C(C)(C)CC1C(=O)OC(=O)C1C1(C)C(C)C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2
• InChI: InChI=1S/C23H30F6O6/c1-10-11-6-12(8-21(33,22(24,25)26)23(27,28)29)14(7-11)20(10,4)15-13(16(30)35-17(15)31)9-19(2,3)18(32)34-5/h10-15,33H,6-9H2,1-5H3
• InChIKey: LDWLHFBROFGSEU-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.48
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2,3-dimethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate?

The IUPAC name of methyl 3-[4-[2,3-dimethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate (CID 59893056) is methyl 3-[4-[2,3-dimethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate.

What is the SMILES notation for methyl 3-[4-[2,3-dimethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate?

The canonical SMILES for methyl 3-[4-[2,3-dimethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)CC1C(=O)OC(=O)C1C1(C)C(C)C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2.

What is the InChIKey of methyl 3-[4-[2,3-dimethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate?

The InChIKey is LDWLHFBROFGSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F6O6/c1-10-11-6-12(8-21(33,22(24,25)26)23(27,28)29)14(7-11)20(10,4)15-13(16(30)35-17(15)31)9-19(2,3)18(32)34-5/h10-15,33H,6-9H2,1-5H3.

What are the key properties of methyl 3-[4-[2,3-dimethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate?

methyl 3-[4-[2,3-dimethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate has a molecular weight of 516.48 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[2,3-dimethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 59893056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).