3'-ethyl-3'-methyl-5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)spiro[bicyclo[2.2.1]heptane-2,5'-oxolane]-2'-one

C17H25F3O3 — CID 130433105

IUPAC3'-ethyl-3'-methyl-5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)spiro[bicyclo[2.2.1]heptane-2,5'-oxolane]-2'-one
SMILESCCC1(C)CC2(CC3CC2CC3CC(C)(O)C(F)(F)F)OC1=O
InChIInChI=1S/C17H25F3O3/c1-4-14(2)9-16(23-13(14)21)8-11-6-12(16)5-10(11)7-15(3,22)17(18,19)20/h10-12,22H,4-9H2,1-3H3
InChIKeyHWZUUPFZKYALEA-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.84
Rot. Bonds3

About 3'-ethyl-3'-methyl-5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)spiro[bicyclo[2.2.1]heptane-2,5'-oxolane]-2'-one

3'-ethyl-3'-methyl-5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)spiro[bicyclo[2.2.1]heptane-2,5'-oxolane]-2'-one (PubChem CID 130433105) has the molecular formula C17H25F3O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 3'-ethyl-3'-methyl-5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)spiro[bicyclo[2.2.1]heptane-2,5'-oxolane]-2'-one.

Molecular Properties

Compound Name3'-ethyl-3'-methyl-5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)spiro[bicyclo[2.2.1]heptane-2,5'-oxolane]-2'-one
PubChem CID130433105
Molecular FormulaC17H25F3O3
Molecular Weight334.38 g/mol
Exact Mass334.18
IUPAC Name3'-ethyl-3'-methyl-5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)spiro[bicyclo[2.2.1]heptane-2,5'-oxolane]-2'-one
SMILESCCC1(C)CC2(CC3CC2CC3CC(C)(O)C(F)(F)F)OC1=O
InChIInChI=1S/C17H25F3O3/c1-4-14(2)9-16(23-13(14)21)8-11-6-12(16)5-10(11)7-15(3,22)17(18,19)20/h10-12,22H,4-9H2,1-3H3
InChIKeyHWZUUPFZKYALEA-UHFFFAOYSA-N
XLogP3.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,3,3-Trifluoro-2-methyl-2-[[5-methyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoic acid
CID 23399656
Tert-butyl 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate
CID 23520737
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
[5-[3,3,3-Trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 23597959
[2-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 57624115
2-[3-Methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)butanoic acid
CID 57731038
(8-Ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 58003167
[2-Methyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 58205736
[2-Methyl-5,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 58205758
[5,6-Bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 58205861
[2-Methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,3,3-trifluoro-2-methylbutanoate
CID 58205899
[5-(3,3,3-Trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
CID 58545345

Frequently Asked Questions

What is the IUPAC name of 3'-ethyl-3'-methyl-5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)spiro[bicyclo[2.2.1]heptane-2,5'-oxolane]-2'-one?
The IUPAC name of 3'-ethyl-3'-methyl-5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)spiro[bicyclo[2.2.1]heptane-2,5'-oxolane]-2'-one (CID 130433105) is 3'-ethyl-3'-methyl-5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)spiro[bicyclo[2.2.1]heptane-2,5'-oxolane]-2'-one.
What is the SMILES notation for 3'-ethyl-3'-methyl-5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)spiro[bicyclo[2.2.1]heptane-2,5'-oxolane]-2'-one?
The canonical SMILES for 3'-ethyl-3'-methyl-5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)spiro[bicyclo[2.2.1]heptane-2,5'-oxolane]-2'-one is CCC1(C)CC2(CC3CC2CC3CC(C)(O)C(F)(F)F)OC1=O.
What is the InChIKey of 3'-ethyl-3'-methyl-5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)spiro[bicyclo[2.2.1]heptane-2,5'-oxolane]-2'-one?
The InChIKey is HWZUUPFZKYALEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3O3/c1-4-14(2)9-16(23-13(14)21)8-11-6-12(16)5-10(11)7-15(3,22)17(18,19)20/h10-12,22H,4-9H2,1-3H3.
What are the key properties of 3'-ethyl-3'-methyl-5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)spiro[bicyclo[2.2.1]heptane-2,5'-oxolane]-2'-one?
3'-ethyl-3'-methyl-5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)spiro[bicyclo[2.2.1]heptane-2,5'-oxolane]-2'-one has a molecular weight of 334.38 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-ethyl-3'-methyl-5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)spiro[bicyclo[2.2.1]heptane-2,5'-oxolane]-2'-one is sourced from PubChem (CID 130433105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).