4-O-(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-[2-[2-methyl-2-(trifluoromethyl)butanoyl]oxyethyl] butanedioate

C21H27F3O8 — CID 58823481

IUPAC4-O-(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-[2-[2-methyl-2-(trifluoromethyl)butanoyl]oxyethyl] butanedioate
SMILESCCC(C)(C(=O)OCCOC(=O)CCC(=O)OC1C2OC(=O)C3CC1(C)CC32)C(F)(F)F
InChIInChI=1S/C21H27F3O8/c1-4-20(3,21(22,23)24)18(28)30-8-7-29-13(25)5-6-14(26)31-16-15-11-9-19(16,2)10-12(11)17(27)32-15/h11-12,15-16H,4-10H2,1-3H3
InChIKeyLXHGCOQABQQQGA-UHFFFAOYSA-N
MW464.43 g/mol
LogP2.71
Rot. Bonds9

About 4-O-(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-[2-[2-methyl-2-(trifluoromethyl)butanoyl]oxyethyl] butanedioate

4-O-(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-[2-[2-methyl-2-(trifluoromethyl)butanoyl]oxyethyl] butanedioate (PubChem CID 58823481) has the molecular formula C21H27F3O8 and a molecular weight of 464.43 g/mol. Its IUPAC name is 4-O-(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-[2-[2-methyl-2-(trifluoromethyl)butanoyl]oxyethyl] butanedioate.

Molecular Properties

Compound Name4-O-(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-[2-[2-methyl-2-(trifluoromethyl)butanoyl]oxyethyl] butanedioate
PubChem CID58823481
Molecular FormulaC21H27F3O8
Molecular Weight464.43 g/mol
Exact Mass464.17
IUPAC Name4-O-(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-[2-[2-methyl-2-(trifluoromethyl)butanoyl]oxyethyl] butanedioate
SMILESCCC(C)(C(=O)OCCOC(=O)CCC(=O)OC1C2OC(=O)C3CC1(C)CC32)C(F)(F)F
InChIInChI=1S/C21H27F3O8/c1-4-20(3,21(22,23)24)18(28)30-8-7-29-13(25)5-6-14(26)31-16-15-11-9-19(16,2)10-12(11)17(27)32-15/h11-12,15-16H,4-10H2,1-3H3
InChIKeyLXHGCOQABQQQGA-UHFFFAOYSA-N
XLogP2.71
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.43
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-O-(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-[2-[2-methyl-2-(trifluoromethyl)butanoyl]oxyethyl] butanedioate 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 4-O-(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-[2-[2-methyl-2-(trifluoromethyl)butanoyl]oxyethyl] butanedioate?
The IUPAC name of 4-O-(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-[2-[2-methyl-2-(trifluoromethyl)butanoyl]oxyethyl] butanedioate (CID 58823481) is 4-O-(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-[2-[2-methyl-2-(trifluoromethyl)butanoyl]oxyethyl] butanedioate.
What is the SMILES notation for 4-O-(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-[2-[2-methyl-2-(trifluoromethyl)butanoyl]oxyethyl] butanedioate?
The canonical SMILES for 4-O-(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-[2-[2-methyl-2-(trifluoromethyl)butanoyl]oxyethyl] butanedioate is CCC(C)(C(=O)OCCOC(=O)CCC(=O)OC1C2OC(=O)C3CC1(C)CC32)C(F)(F)F.
What is the InChIKey of 4-O-(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-[2-[2-methyl-2-(trifluoromethyl)butanoyl]oxyethyl] butanedioate?
The InChIKey is LXHGCOQABQQQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3O8/c1-4-20(3,21(22,23)24)18(28)30-8-7-29-13(25)5-6-14(26)31-16-15-11-9-19(16,2)10-12(11)17(27)32-15/h11-12,15-16H,4-10H2,1-3H3.
What are the key properties of 4-O-(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-[2-[2-methyl-2-(trifluoromethyl)butanoyl]oxyethyl] butanedioate?
4-O-(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-[2-[2-methyl-2-(trifluoromethyl)butanoyl]oxyethyl] butanedioate has a molecular weight of 464.43 g/mol, XLogP of 2.71, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-[2-[2-methyl-2-(trifluoromethyl)butanoyl]oxyethyl] butanedioate is sourced from PubChem (CID 58823481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).