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

C17H23F3O4 — CID 161039711

IUPAC3-methyl-4-[3-methyl-5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione
SMILESCC1C(=O)OC(=O)C1C1C2CC(CC(C)(O)C(F)(F)F)C(C2)C1C
InChIInChI=1S/C17H23F3O4/c1-7-11-5-9(4-10(11)6-16(3,23)17(18,19)20)12(7)13-8(2)14(21)24-15(13)22/h7-13,23H,4-6H2,1-3H3
InChIKeyLREVDLNMMSQCKG-UHFFFAOYSA-N
MW348.36 g/mol
LogP2.93
Rot. Bonds3

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

3-methyl-4-[3-methyl-5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione (PubChem CID 161039711) has the molecular formula C17H23F3O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is 3-methyl-4-[3-methyl-5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione.

Molecular Properties

Compound Name3-methyl-4-[3-methyl-5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione
PubChem CID161039711
Molecular FormulaC17H23F3O4
Molecular Weight348.36 g/mol
Exact Mass348.15
IUPAC Name3-methyl-4-[3-methyl-5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione
SMILESCC1C(=O)OC(=O)C1C1C2CC(CC(C)(O)C(F)(F)F)C(C2)C1C
InChIInChI=1S/C17H23F3O4/c1-7-11-5-9(4-10(11)6-16(3,23)17(18,19)20)12(7)13-8(2)14(21)24-15(13)22/h7-13,23H,4-6H2,1-3H3
InChIKeyLREVDLNMMSQCKG-UHFFFAOYSA-N
XLogP2.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-methyl-4-[3-methyl-5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione with MolForge

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Related Compounds

Tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-fluoropropanoate
CID 20587146
[1-(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] 2,2,2-trifluoroacetate
CID 20608157
4-Ethoxy-2-methyl-3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-4-oxo-2-(trifluoromethyl)butanoic acid
CID 20751087
1-O-tert-butyl 4-O-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] 3-methyl-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)butanedioate
CID 20751088
Tert-butyl 6-methyl-5-(1,1,2,2-tetrafluoropropyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 20823633
[1,1,1,3,3,3-Hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate
CID 21020814
[1,1,1,3,3,3-Hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] 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 21020816
Tert-butyl 5-methyl-6-[3,3,3-trifluoro-2-[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl]oxycarbonyl-2-methylpropyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 21020842
[2-[[3-[2-Acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5,6-dimethyl-7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate
CID 21053293
[1,1,1,7,7,7-Hexafluoro-2,6-dihydroxy-2,6-bis(trifluoromethyl)heptan-4-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 21053321
[1,1,1,9,9,9-Hexafluoro-2,8-dihydroxy-4,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2,8-bis(trifluoromethyl)nonan-5-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 21053326
Tert-butyl 3-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 21053482

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-methyl-5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione?
The IUPAC name of 3-methyl-4-[3-methyl-5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione (CID 161039711) is 3-methyl-4-[3-methyl-5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione.
What is the SMILES notation for 3-methyl-4-[3-methyl-5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione?
The canonical SMILES for 3-methyl-4-[3-methyl-5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione is CC1C(=O)OC(=O)C1C1C2CC(CC(C)(O)C(F)(F)F)C(C2)C1C.
What is the InChIKey of 3-methyl-4-[3-methyl-5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione?
The InChIKey is LREVDLNMMSQCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3O4/c1-7-11-5-9(4-10(11)6-16(3,23)17(18,19)20)12(7)13-8(2)14(21)24-15(13)22/h7-13,23H,4-6H2,1-3H3.
What are the key properties of 3-methyl-4-[3-methyl-5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione?
3-methyl-4-[3-methyl-5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione has a molecular weight of 348.36 g/mol, XLogP of 2.93, 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-5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione is sourced from PubChem (CID 161039711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).