tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[5-oxo-6-(trifluoromethyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate

C45H59F15O10 — CID 91266628

IUPACtert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[5-oxo-6-(trifluoromethyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCC1C2CC(C(=O)OC(C)(C)C)C(C2)C1C.CCC(C)(C(=O)OC1C2CC3(C(F)(F)F)C(=O)OC1C3O2)C(F)(F)F.CCC(C)(C(=O)OC1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2)C(F)(F)F
InChIInChI=1S/C17H21F9O3.C14H14F6O5.C14H24O2/c1-3-13(2,15(18,19)20)12(27)29-11-6-8-4-9(10(11)5-8)7-14(28,16(21,22)23)17(24,25)26;1-3-11(2,13(15,16)17)9(21)24-6-5-4-12(14(18,19)20)8(23-5)7(6)25-10(12)22;1-8-9(2)11-6-10(8)7-12(11)13(15)16-14(3,4)5/h8-11,28H,3-7H2,1-2H3;5-8H,3-4H2,1-2H3;8-12H,6-7H2,1-5H3
InChIKeySCFCKBZDPKUTBJ-UHFFFAOYSA-N
MW1044.93 g/mol
LogP10.95
Rot. Bonds9

About tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[5-oxo-6-(trifluoromethyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate

tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[5-oxo-6-(trifluoromethyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 91266628) has the molecular formula C45H59F15O10 and a molecular weight of 1044.93 g/mol. Its IUPAC name is tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[5-oxo-6-(trifluoromethyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Nametert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[5-oxo-6-(trifluoromethyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID91266628
Molecular FormulaC45H59F15O10
Molecular Weight1044.93 g/mol
Exact Mass1044.39
IUPAC Nametert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[5-oxo-6-(trifluoromethyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCC1C2CC(C(=O)OC(C)(C)C)C(C2)C1C.CCC(C)(C(=O)OC1C2CC3(C(F)(F)F)C(=O)OC1C3O2)C(F)(F)F.CCC(C)(C(=O)OC1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2)C(F)(F)F
InChIInChI=1S/C17H21F9O3.C14H14F6O5.C14H24O2/c1-3-13(2,15(18,19)20)12(27)29-11-6-8-4-9(10(11)5-8)7-14(28,16(21,22)23)17(24,25)26;1-3-11(2,13(15,16)17)9(21)24-6-5-4-12(14(18,19)20)8(23-5)7(6)25-10(12)22;1-8-9(2)11-6-10(8)7-12(11)13(15)16-14(3,4)5/h8-11,28H,3-7H2,1-2H3;5-8H,3-4H2,1-2H3;8-12H,6-7H2,1-5H3
InChIKeySCFCKBZDPKUTBJ-UHFFFAOYSA-N
XLogP10.95
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001044.93
LogP ≤ 510.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[5-oxo-6-(trifluoromethyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[5-oxo-6-(trifluoromethyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[5-oxo-6-(trifluoromethyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate (CID 91266628) is tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[5-oxo-6-(trifluoromethyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[5-oxo-6-(trifluoromethyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[5-oxo-6-(trifluoromethyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate is CC1C2CC(C(=O)OC(C)(C)C)C(C2)C1C.CCC(C)(C(=O)OC1C2CC3(C(F)(F)F)C(=O)OC1C3O2)C(F)(F)F.CCC(C)(C(=O)OC1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2)C(F)(F)F.
What is the InChIKey of tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[5-oxo-6-(trifluoromethyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is SCFCKBZDPKUTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F9O3.C14H14F6O5.C14H24O2/c1-3-13(2,15(18,19)20)12(27)29-11-6-8-4-9(10(11)5-8)7-14(28,16(21,22)23)17(24,25)26;1-3-11(2,13(15,16)17)9(21)24-6-5-4-12(14(18,19)20)8(23-5)7(6)25-10(12)22;1-8-9(2)11-6-10(8)7-12(11)13(15)16-14(3,4)5/h8-11,28H,3-7H2,1-2H3;5-8H,3-4H2,1-2H3;8-12H,6-7H2,1-5H3.
What are the key properties of tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[5-oxo-6-(trifluoromethyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate?
tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[5-oxo-6-(trifluoromethyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 1044.93 g/mol, XLogP of 10.95, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[5-oxo-6-(trifluoromethyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 91266628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).