3-methyl-4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione

C17H20F6O4 — CID 23542951

IUPAC3-methyl-4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione
SMILESCC1C(=O)OC(=O)C1C1C(C)C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2
InChIInChI=1S/C17H20F6O4/c1-6-8-3-9(5-15(26,16(18,19)20)17(21,22)23)10(4-8)11(6)12-7(2)13(24)27-14(12)25/h6-12,26H,3-5H2,1-2H3
InChIKeyWYTUZWISBSAGQU-UHFFFAOYSA-N
MW402.33 g/mol
LogP3.48
Rot. Bonds3

About 3-methyl-4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione

3-methyl-4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione (PubChem CID 23542951) has the molecular formula C17H20F6O4 and a molecular weight of 402.33 g/mol. Its IUPAC name is 3-methyl-4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione.

Molecular Properties

Compound Name3-methyl-4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione
PubChem CID23542951
Molecular FormulaC17H20F6O4
Molecular Weight402.33 g/mol
Exact Mass402.13
IUPAC Name3-methyl-4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione
SMILESCC1C(=O)OC(=O)C1C1C(C)C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2
InChIInChI=1S/C17H20F6O4/c1-6-8-3-9(5-15(26,16(18,19)20)17(21,22)23)10(4-8)11(6)12-7(2)13(24)27-14(12)25/h6-12,26H,3-5H2,1-2H3
InChIKeyWYTUZWISBSAGQU-UHFFFAOYSA-N
XLogP3.48
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione?
The IUPAC name of 3-methyl-4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione (CID 23542951) is 3-methyl-4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione.
What is the SMILES notation for 3-methyl-4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione?
The canonical SMILES for 3-methyl-4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione is CC1C(=O)OC(=O)C1C1C(C)C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2.
What is the InChIKey of 3-methyl-4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione?
The InChIKey is WYTUZWISBSAGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F6O4/c1-6-8-3-9(5-15(26,16(18,19)20)17(21,22)23)10(4-8)11(6)12-7(2)13(24)27-14(12)25/h6-12,26H,3-5H2,1-2H3.
What are the key properties of 3-methyl-4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione?
3-methyl-4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione has a molecular weight of 402.33 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione is sourced from PubChem (CID 23542951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).