methyl 5,8-dioxo-2-(4-prop-2-enoyloxybutanoyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C17H18O9 — CID 68797231

IUPACmethyl 5,8-dioxo-2-(4-prop-2-enoyloxybutanoyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESC=CC(=O)OCCCC(=O)OC1C2OC(=O)C3C2C(=O)C1C3C(=O)OC
InChIInChI=1S/C17H18O9/c1-3-7(18)24-6-4-5-8(19)25-14-11-9(16(21)23-2)10-12(13(11)20)15(14)26-17(10)22/h3,9-12,14-15H,1,4-6H2,2H3
InChIKeyOEPOJMCDFXGMOA-UHFFFAOYSA-N
MW366.32 g/mol
LogP-0.43
Rot. Bonds7

About methyl 5,8-dioxo-2-(4-prop-2-enoyloxybutanoyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

methyl 5,8-dioxo-2-(4-prop-2-enoyloxybutanoyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 68797231) has the molecular formula C17H18O9 and a molecular weight of 366.32 g/mol. Its IUPAC name is methyl 5,8-dioxo-2-(4-prop-2-enoyloxybutanoyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Namemethyl 5,8-dioxo-2-(4-prop-2-enoyloxybutanoyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID68797231
Molecular FormulaC17H18O9
Molecular Weight366.32 g/mol
Exact Mass366.10
IUPAC Namemethyl 5,8-dioxo-2-(4-prop-2-enoyloxybutanoyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESC=CC(=O)OCCCC(=O)OC1C2OC(=O)C3C2C(=O)C1C3C(=O)OC
InChIInChI=1S/C17H18O9/c1-3-7(18)24-6-4-5-8(19)25-14-11-9(16(21)23-2)10-12(13(11)20)15(14)26-17(10)22/h3,9-12,14-15H,1,4-6H2,2H3
InChIKeyOEPOJMCDFXGMOA-UHFFFAOYSA-N
XLogP-0.43
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.32
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 5,8-dioxo-2-(4-prop-2-enoyloxybutanoyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate with MolForge

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Related Compounds

[(1S,2S,3S,4R)-2,3,4-tris(5-prop-2-enoyloxypentanoyloxy)cyclohexyl] 5-prop-2-enoyloxypentanoate
CID 118406595
2,2,3,3-tetrafluoropropyl 2-(2-methylprop-2-enoyloxy)-5,8-dioxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 87549361
2,2,3,3,3-pentafluoropropyl 5-oxo-2-prop-2-enoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58918627
bis((4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 4-prop-2-enoyloxybutanoate;bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-prop-2-enoyloxybutanoate
CID 162011263
tert-butyl 4-prop-2-enoyloxybutanoate
CID 150138200
4-prop-2-enoyloxybutyl 6-hydroxyhexanoate
CID 141175225
methyl 3-prop-2-enoyloxypropanoate
CID 14496497
(2,2,6,6-tetramethylpiperidin-4-yl) 6-prop-2-enoyloxyhexanoate
CID 90295268
3-trimethoxysilylpropyl prop-2-enoate;hydrate
CID 141437630
2-prop-2-enoxyethyl 4-prop-2-enoyloxybutanoate
CID 161381501
6-prop-2-enoyloxyhexyl octanoate
CID 54500825
ethyl 6-[6-[6-[6-[6-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate
CID 100953940

Frequently Asked Questions

What is the IUPAC name of methyl 5,8-dioxo-2-(4-prop-2-enoyloxybutanoyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of methyl 5,8-dioxo-2-(4-prop-2-enoyloxybutanoyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 68797231) is methyl 5,8-dioxo-2-(4-prop-2-enoyloxybutanoyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for methyl 5,8-dioxo-2-(4-prop-2-enoyloxybutanoyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for methyl 5,8-dioxo-2-(4-prop-2-enoyloxybutanoyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is C=CC(=O)OCCCC(=O)OC1C2OC(=O)C3C2C(=O)C1C3C(=O)OC.
What is the InChIKey of methyl 5,8-dioxo-2-(4-prop-2-enoyloxybutanoyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is OEPOJMCDFXGMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O9/c1-3-7(18)24-6-4-5-8(19)25-14-11-9(16(21)23-2)10-12(13(11)20)15(14)26-17(10)22/h3,9-12,14-15H,1,4-6H2,2H3.
What are the key properties of methyl 5,8-dioxo-2-(4-prop-2-enoyloxybutanoyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
methyl 5,8-dioxo-2-(4-prop-2-enoyloxybutanoyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 366.32 g/mol, XLogP of -0.43, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,8-dioxo-2-(4-prop-2-enoyloxybutanoyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 68797231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).