methyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-7-carboxylate

C14H16O6 — CID 139915882

IUPACmethyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-7-carboxylate
SMILESC=C(C)C(=O)OC1C2CC3C(=O)OC1C3(C(=O)OC)C2
InChIInChI=1S/C14H16O6/c1-6(2)11(15)19-9-7-4-8-12(16)20-10(9)14(8,5-7)13(17)18-3/h7-10H,1,4-5H2,2-3H3
InChIKeyPPERWFOQVJEYDB-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.60
Rot. Bonds3

About methyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-7-carboxylate

methyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-7-carboxylate (PubChem CID 139915882) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is methyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-7-carboxylate
PubChem CID139915882
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Namemethyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-7-carboxylate
SMILESC=C(C)C(=O)OC1C2CC3C(=O)OC1C3(C(=O)OC)C2
InChIInChI=1S/C14H16O6/c1-6(2)11(15)19-9-7-4-8-12(16)20-10(9)14(8,5-7)13(17)18-3/h7-10H,1,4-5H2,2-3H3
InChIKeyPPERWFOQVJEYDB-UHFFFAOYSA-N
XLogP0.60
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-7-carboxylate with MolForge

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Related Compounds

tert-butyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-7-carboxylate
CID 139915879
[(1S)-6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
CID 129013614
[(1S,6R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
CID 67990971
methyl 5-methyl-1-(2-methylprop-2-enoyloxy)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carboxylate
CID 155431918
(2-oxo-1-oxaspiro[4.5]decan-3-yl) 2-methylprop-2-enoate
CID 131854230
methyl (1S,4S,8S)-8-(2-methylprop-2-enoyloxy)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-6-carboxylate
CID 23260127
(4-oxo-5-oxatetracyclo[4.4.0.02,8.02,10]decan-7-yl) 2-methylprop-2-enoate
CID 126487489
(6-fluoro-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
CID 66950305
2-adamantyl 2-methylprop-2-enoate
CID 12039948
(2-methyl-6-oxo-2-adamantyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
CID 160553132
(3,4-dimethyl-5-oxooxolan-2-yl) 2-methylprop-2-enoate
CID 59460099
ethane;(2-oxooxolan-3-yl) 2-methylprop-2-enoate
CID 143365262

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-7-carboxylate?
The IUPAC name of methyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-7-carboxylate (CID 139915882) is methyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-7-carboxylate.
What is the SMILES notation for methyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-7-carboxylate?
The canonical SMILES for methyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-7-carboxylate is C=C(C)C(=O)OC1C2CC3C(=O)OC1C3(C(=O)OC)C2.
What is the InChIKey of methyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-7-carboxylate?
The InChIKey is PPERWFOQVJEYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O6/c1-6(2)11(15)19-9-7-4-8-12(16)20-10(9)14(8,5-7)13(17)18-3/h7-10H,1,4-5H2,2-3H3.
What are the key properties of methyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-7-carboxylate?
methyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-7-carboxylate has a molecular weight of 280.28 g/mol, XLogP of 0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-7-carboxylate is sourced from PubChem (CID 139915882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).