[3-[(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2-methyl-2-(trifluoromethyl)butanoate

C18H23F3O6 — CID 58823611

IUPAC[3-[(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OCCC(=O)OC1C2OC(=O)C3CC1(C)CC32)C(F)(F)F
InChIInChI=1S/C18H23F3O6/c1-4-17(3,18(19,20)21)15(24)25-6-5-11(22)26-13-12-9-7-16(13,2)8-10(9)14(23)27-12/h9-10,12-13H,4-8H2,1-3H3
InChIKeyXLDOONXNEWIUBP-UHFFFAOYSA-N
MW392.37 g/mol
LogP2.78
Rot. Bonds6

About [3-[(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2-methyl-2-(trifluoromethyl)butanoate

[3-[(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 58823611) has the molecular formula C18H23F3O6 and a molecular weight of 392.37 g/mol. Its IUPAC name is [3-[(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name[3-[(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID58823611
Molecular FormulaC18H23F3O6
Molecular Weight392.37 g/mol
Exact Mass392.14
IUPAC Name[3-[(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OCCC(=O)OC1C2OC(=O)C3CC1(C)CC32)C(F)(F)F
InChIInChI=1S/C18H23F3O6/c1-4-17(3,18(19,20)21)15(24)25-6-5-11(22)26-13-12-9-7-16(13,2)8-10(9)14(23)27-12/h9-10,12-13H,4-8H2,1-3H3
InChIKeyXLDOONXNEWIUBP-UHFFFAOYSA-N
XLogP2.78
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of [3-[(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2-methyl-2-(trifluoromethyl)butanoate (CID 58823611) is [3-[(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for [3-[(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for [3-[(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OCCC(=O)OC1C2OC(=O)C3CC1(C)CC32)C(F)(F)F.
What is the InChIKey of [3-[(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is XLDOONXNEWIUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3O6/c1-4-17(3,18(19,20)21)15(24)25-6-5-11(22)26-13-12-9-7-16(13,2)8-10(9)14(23)27-12/h9-10,12-13H,4-8H2,1-3H3.
What are the key properties of [3-[(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2-methyl-2-(trifluoromethyl)butanoate?
[3-[(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 392.37 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 58823611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).