methyl 5-oxo-2-[2-[2-(trifluoromethyl)prop-2-enoyloxy]acetyl]oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C16H15F3O8 — CID 25067208

IUPACmethyl 5-oxo-2-[2-[2-(trifluoromethyl)prop-2-enoyloxy]acetyl]oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESC=C(C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC)C(F)(F)F
InChIInChI=1S/C16H15F3O8/c1-5(16(17,18)19)13(21)25-4-8(20)26-11-6-3-7-10(9(6)14(22)24-2)15(23)27-12(7)11/h6-7,9-12H,1,3-4H2,2H3
InChIKeyUIFDVFGYHCOXIN-UHFFFAOYSA-N
MW392.28 g/mol
LogP0.54
Rot. Bonds5

About methyl 5-oxo-2-[2-[2-(trifluoromethyl)prop-2-enoyloxy]acetyl]oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

methyl 5-oxo-2-[2-[2-(trifluoromethyl)prop-2-enoyloxy]acetyl]oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 25067208) has the molecular formula C16H15F3O8 and a molecular weight of 392.28 g/mol. Its IUPAC name is methyl 5-oxo-2-[2-[2-(trifluoromethyl)prop-2-enoyloxy]acetyl]oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-2-[2-[2-(trifluoromethyl)prop-2-enoyloxy]acetyl]oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID25067208
Molecular FormulaC16H15F3O8
Molecular Weight392.28 g/mol
Exact Mass392.07
IUPAC Namemethyl 5-oxo-2-[2-[2-(trifluoromethyl)prop-2-enoyloxy]acetyl]oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESC=C(C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC)C(F)(F)F
InChIInChI=1S/C16H15F3O8/c1-5(16(17,18)19)13(21)25-4-8(20)26-11-6-3-7-10(9(6)14(22)24-2)15(23)27-12(7)11/h6-7,9-12H,1,3-4H2,2H3
InChIKeyUIFDVFGYHCOXIN-UHFFFAOYSA-N
XLogP0.54
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.28
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-2-[2-[2-(trifluoromethyl)prop-2-enoyloxy]acetyl]oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of methyl 5-oxo-2-[2-[2-(trifluoromethyl)prop-2-enoyloxy]acetyl]oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 25067208) is methyl 5-oxo-2-[2-[2-(trifluoromethyl)prop-2-enoyloxy]acetyl]oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for methyl 5-oxo-2-[2-[2-(trifluoromethyl)prop-2-enoyloxy]acetyl]oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for methyl 5-oxo-2-[2-[2-(trifluoromethyl)prop-2-enoyloxy]acetyl]oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is C=C(C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl 5-oxo-2-[2-[2-(trifluoromethyl)prop-2-enoyloxy]acetyl]oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is UIFDVFGYHCOXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3O8/c1-5(16(17,18)19)13(21)25-4-8(20)26-11-6-3-7-10(9(6)14(22)24-2)15(23)27-12(7)11/h6-7,9-12H,1,3-4H2,2H3.
What are the key properties of methyl 5-oxo-2-[2-[2-(trifluoromethyl)prop-2-enoyloxy]acetyl]oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
methyl 5-oxo-2-[2-[2-(trifluoromethyl)prop-2-enoyloxy]acetyl]oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 392.28 g/mol, XLogP of 0.54, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-2-[2-[2-(trifluoromethyl)prop-2-enoyloxy]acetyl]oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 25067208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).