(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2-[(2,2,2-trichloroacetyl)oxymethyl]prop-2-enoate

C15H15Cl3O6 — CID 23572117

IUPAC(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2-[(2,2,2-trichloroacetyl)oxymethyl]prop-2-enoate
SMILESC=C(COC(=O)C(Cl)(Cl)Cl)C(=O)OCC1C2CC3OC(=O)C1C3C2
InChIInChI=1S/C15H15Cl3O6/c1-6(4-23-14(21)15(16,17)18)12(19)22-5-9-7-2-8-10(3-7)24-13(20)11(8)9/h7-11H,1-5H2
InChIKeyNMOXFMGWHSBNNF-UHFFFAOYSA-N
MW397.64 g/mol
LogP2.20
Rot. Bonds5

About (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2-[(2,2,2-trichloroacetyl)oxymethyl]prop-2-enoate

(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2-[(2,2,2-trichloroacetyl)oxymethyl]prop-2-enoate (PubChem CID 23572117) has the molecular formula C15H15Cl3O6 and a molecular weight of 397.64 g/mol. Its IUPAC name is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2-[(2,2,2-trichloroacetyl)oxymethyl]prop-2-enoate.

Molecular Properties

Compound Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2-[(2,2,2-trichloroacetyl)oxymethyl]prop-2-enoate
PubChem CID23572117
Molecular FormulaC15H15Cl3O6
Molecular Weight397.64 g/mol
Exact Mass395.99
IUPAC Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2-[(2,2,2-trichloroacetyl)oxymethyl]prop-2-enoate
SMILESC=C(COC(=O)C(Cl)(Cl)Cl)C(=O)OCC1C2CC3OC(=O)C1C3C2
InChIInChI=1S/C15H15Cl3O6/c1-6(4-23-14(21)15(16,17)18)12(19)22-5-9-7-2-8-10(3-7)24-13(20)11(8)9/h7-11H,1-5H2
InChIKeyNMOXFMGWHSBNNF-UHFFFAOYSA-N
XLogP2.20
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.64
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2,2-dimethylbutanoate
CID 23562009
(1S,3R,6R,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
CID 98538987
(1S,3R,6S,7R,9S)-N-ethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98484155
(1S,3R,6S,7R,9S)-N-tert-butyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98532222
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2,2-difluoropropanoyloxymethyl)prop-2-enoate
CID 90328375
7-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)tridecan-7-yl 2-methylprop-2-enoate
CID 23569065
[dicyclohexyl-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl] 2-methylprop-2-enoate
CID 23569071
(1S,3R,6S,7R,9S)-N-butyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98475677
(1R,3R,6S,7R,9R)-9-(2-hydroxypropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 98088942
(1S,3R,6S,7R,9R)-N,N-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98511825
[2-(3,5-dimethylanilino)-2-oxoethyl] (1R,3S,6R,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 7263840
[2-oxo-2-[4-(2,2,2-trifluoroacetyl)oxyphenyl]ethyl] (1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 11936187

Frequently Asked Questions

What is the IUPAC name of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2-[(2,2,2-trichloroacetyl)oxymethyl]prop-2-enoate?
The IUPAC name of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2-[(2,2,2-trichloroacetyl)oxymethyl]prop-2-enoate (CID 23572117) is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2-[(2,2,2-trichloroacetyl)oxymethyl]prop-2-enoate.
What is the SMILES notation for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2-[(2,2,2-trichloroacetyl)oxymethyl]prop-2-enoate?
The canonical SMILES for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2-[(2,2,2-trichloroacetyl)oxymethyl]prop-2-enoate is C=C(COC(=O)C(Cl)(Cl)Cl)C(=O)OCC1C2CC3OC(=O)C1C3C2.
What is the InChIKey of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2-[(2,2,2-trichloroacetyl)oxymethyl]prop-2-enoate?
The InChIKey is NMOXFMGWHSBNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl3O6/c1-6(4-23-14(21)15(16,17)18)12(19)22-5-9-7-2-8-10(3-7)24-13(20)11(8)9/h7-11H,1-5H2.
What are the key properties of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2-[(2,2,2-trichloroacetyl)oxymethyl]prop-2-enoate?
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2-[(2,2,2-trichloroacetyl)oxymethyl]prop-2-enoate has a molecular weight of 397.64 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2-[(2,2,2-trichloroacetyl)oxymethyl]prop-2-enoate is sourced from PubChem (CID 23572117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).