9'-methyl-7'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,8'-3-oxatricyclo[5.2.0.02,4]nonane]

C13H17F3O4 — CID 88603167

IUPAC9'-methyl-7'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,8'-3-oxatricyclo[5.2.0.02,4]nonane]
SMILESCC1C2C3OC3CCC2(OCC(F)(F)F)C12OCCO2
InChIInChI=1S/C13H17F3O4/c1-7-9-10-8(20-10)2-3-11(9,19-6-12(14,15)16)13(7)17-4-5-18-13/h7-10H,2-6H2,1H3
InChIKeyXLFGIIPLMFTGDI-UHFFFAOYSA-N
MW294.27 g/mol
LogP1.87
Rot. Bonds2

About 9'-methyl-7'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,8'-3-oxatricyclo[5.2.0.02,4]nonane]

9'-methyl-7'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,8'-3-oxatricyclo[5.2.0.02,4]nonane] (PubChem CID 88603167) has the molecular formula C13H17F3O4 and a molecular weight of 294.27 g/mol. Its IUPAC name is 9'-methyl-7'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,8'-3-oxatricyclo[5.2.0.02,4]nonane].

Molecular Properties

Compound Name9'-methyl-7'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,8'-3-oxatricyclo[5.2.0.02,4]nonane]
PubChem CID88603167
Molecular FormulaC13H17F3O4
Molecular Weight294.27 g/mol
Exact Mass294.11
IUPAC Name9'-methyl-7'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,8'-3-oxatricyclo[5.2.0.02,4]nonane]
SMILESCC1C2C3OC3CCC2(OCC(F)(F)F)C12OCCO2
InChIInChI=1S/C13H17F3O4/c1-7-9-10-8(20-10)2-3-11(9,19-6-12(14,15)16)13(7)17-4-5-18-13/h7-10H,2-6H2,1H3
InChIKeyXLFGIIPLMFTGDI-UHFFFAOYSA-N
XLogP1.87
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 9'-methyl-7'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,8'-3-oxatricyclo[5.2.0.02,4]nonane] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9'-methyl-7'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,8'-3-oxatricyclo[5.2.0.02,4]nonane]?
The IUPAC name of 9'-methyl-7'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,8'-3-oxatricyclo[5.2.0.02,4]nonane] (CID 88603167) is 9'-methyl-7'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,8'-3-oxatricyclo[5.2.0.02,4]nonane].
What is the SMILES notation for 9'-methyl-7'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,8'-3-oxatricyclo[5.2.0.02,4]nonane]?
The canonical SMILES for 9'-methyl-7'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,8'-3-oxatricyclo[5.2.0.02,4]nonane] is CC1C2C3OC3CCC2(OCC(F)(F)F)C12OCCO2.
What is the InChIKey of 9'-methyl-7'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,8'-3-oxatricyclo[5.2.0.02,4]nonane]?
The InChIKey is XLFGIIPLMFTGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O4/c1-7-9-10-8(20-10)2-3-11(9,19-6-12(14,15)16)13(7)17-4-5-18-13/h7-10H,2-6H2,1H3.
What are the key properties of 9'-methyl-7'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,8'-3-oxatricyclo[5.2.0.02,4]nonane]?
9'-methyl-7'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,8'-3-oxatricyclo[5.2.0.02,4]nonane] has a molecular weight of 294.27 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9'-methyl-7'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,8'-3-oxatricyclo[5.2.0.02,4]nonane] is sourced from PubChem (CID 88603167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).