methyl 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate

C21H27F9O4 — CID 23399665

About methyl 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate

methyl 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate (PubChem CID 23399665) has the molecular formula C21H27F9O4 and a molecular weight of 514.43 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate.

Molecular Properties

• Compound Name: methyl 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate
• PubChem CID: 23399665
• Molecular Formula: C21H27F9O4
• Molecular Weight: 514.43 g/mol
• Exact Mass: 514.18
• IUPAC Name: methyl 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate
• SMILES: COC(=O)C(C)(CC1OC2C(CC1C)C1CC(CC(O)(C(F)(F)F)C(F)(F)F)C2C1)C(F)(F)F
• InChI: InChI=1S/C21H27F9O4/c1-9-4-12-10-5-11(7-18(32,20(25,26)27)21(28,29)30)13(6-10)15(12)34-14(9)8-17(2,16(31)33-3)19(22,23)24/h9-15,32H,4-8H2,1-3H3
• InChIKey: TXDJGEPEXVUEGF-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.43
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate?

The IUPAC name of methyl 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate (CID 23399665) is methyl 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate.

What is the SMILES notation for methyl 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate?

The canonical SMILES for methyl 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate is COC(=O)C(C)(CC1OC2C(CC1C)C1CC(CC(O)(C(F)(F)F)C(F)(F)F)C2C1)C(F)(F)F.

What is the InChIKey of methyl 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate?

The InChIKey is TXDJGEPEXVUEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F9O4/c1-9-4-12-10-5-11(7-18(32,20(25,26)27)21(28,29)30)13(6-10)15(12)34-14(9)8-17(2,16(31)33-3)19(22,23)24/h9-15,32H,4-8H2,1-3H3.

What are the key properties of methyl 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate?

methyl 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate has a molecular weight of 514.43 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate is sourced from PubChem (CID 23399665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).