(5-oxo-4-oxatricyclo[4.2.1.03,7]non-6(9)-en-2-yl) 2-methylprop-2-enoate

C12H12O4 — CID 23108332

IUPAC(5-oxo-4-oxatricyclo[4.2.1.03,7]non-6(9)-en-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C2C=C3C(=O)OC1C3C2
InChIInChI=1S/C12H12O4/c1-5(2)11(13)15-9-6-3-7-8(4-6)12(14)16-10(7)9/h4,6-7,9-10H,1,3H2,2H3
InChIKeySIWZVSJWJUPYNM-UHFFFAOYSA-N
MW220.22 g/mol
LogP0.98
Rot. Bonds2

About (5-oxo-4-oxatricyclo[4.2.1.03,7]non-6(9)-en-2-yl) 2-methylprop-2-enoate

(5-oxo-4-oxatricyclo[4.2.1.03,7]non-6(9)-en-2-yl) 2-methylprop-2-enoate (PubChem CID 23108332) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is (5-oxo-4-oxatricyclo[4.2.1.03,7]non-6(9)-en-2-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(5-oxo-4-oxatricyclo[4.2.1.03,7]non-6(9)-en-2-yl) 2-methylprop-2-enoate
PubChem CID23108332
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name(5-oxo-4-oxatricyclo[4.2.1.03,7]non-6(9)-en-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C2C=C3C(=O)OC1C3C2
InChIInChI=1S/C12H12O4/c1-5(2)11(13)15-9-6-3-7-8(4-6)12(14)16-10(7)9/h4,6-7,9-10H,1,3H2,2H3
InChIKeySIWZVSJWJUPYNM-UHFFFAOYSA-N
XLogP0.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[6-(2-methylprop-2-enoyloxy)-2-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]cyclohexyl] 2-methylprop-2-enoate;dihydrate
CID 143916971
[(1S,6R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
CID 67990971
(7-cyano-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl) 2-methylprop-2-enoate
CID 66656800
[(1S)-6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
CID 129013614
(4-oxo-5-oxatetracyclo[4.4.0.02,8.02,10]decan-7-yl) 2-methylprop-2-enoate
CID 126487489
2-adamantyl 2-methylprop-2-enoate
CID 12039948
(4-oxo-3-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate
CID 59460117
(2-methyl-3-methylidene-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylprop-2-enoate
CID 89057256
(7-chloro-6-methyl-5-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-yl) 2-methylprop-2-enoate
CID 5251221
2H-oxet-2-yl 2-methylprop-2-enoate
CID 172735399
(3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 2-methylprop-2-enoate
CID 154551596
methyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-7-carboxylate
CID 139915882

Frequently Asked Questions

What is the IUPAC name of (5-oxo-4-oxatricyclo[4.2.1.03,7]non-6(9)-en-2-yl) 2-methylprop-2-enoate?
The IUPAC name of (5-oxo-4-oxatricyclo[4.2.1.03,7]non-6(9)-en-2-yl) 2-methylprop-2-enoate (CID 23108332) is (5-oxo-4-oxatricyclo[4.2.1.03,7]non-6(9)-en-2-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (5-oxo-4-oxatricyclo[4.2.1.03,7]non-6(9)-en-2-yl) 2-methylprop-2-enoate?
The canonical SMILES for (5-oxo-4-oxatricyclo[4.2.1.03,7]non-6(9)-en-2-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1C2C=C3C(=O)OC1C3C2.
What is the InChIKey of (5-oxo-4-oxatricyclo[4.2.1.03,7]non-6(9)-en-2-yl) 2-methylprop-2-enoate?
The InChIKey is SIWZVSJWJUPYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-5(2)11(13)15-9-6-3-7-8(4-6)12(14)16-10(7)9/h4,6-7,9-10H,1,3H2,2H3.
What are the key properties of (5-oxo-4-oxatricyclo[4.2.1.03,7]non-6(9)-en-2-yl) 2-methylprop-2-enoate?
(5-oxo-4-oxatricyclo[4.2.1.03,7]non-6(9)-en-2-yl) 2-methylprop-2-enoate has a molecular weight of 220.22 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-4-oxatricyclo[4.2.1.03,7]non-6(9)-en-2-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 23108332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).