methyl 2-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-8-yl)acetate

C12H12O5 — CID 58599577

IUPACmethyl 2-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-8-yl)acetate
SMILESCOC(=O)CC1=CC2CC1C1C(=O)OC(=O)C21
InChIInChI=1S/C12H12O5/c1-16-8(13)4-5-2-6-3-7(5)10-9(6)11(14)17-12(10)15/h2,6-7,9-10H,3-4H2,1H3
InChIKeyATEYIKOHMSZJOB-UHFFFAOYSA-N
MW236.22 g/mol
LogP0.44
Rot. Bonds2

About methyl 2-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-8-yl)acetate

methyl 2-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-8-yl)acetate (PubChem CID 58599577) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is methyl 2-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-8-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-8-yl)acetate
PubChem CID58599577
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Namemethyl 2-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-8-yl)acetate
SMILESCOC(=O)CC1=CC2CC1C1C(=O)OC(=O)C21
InChIInChI=1S/C12H12O5/c1-16-8(13)4-5-2-6-3-7(5)10-9(6)11(14)17-12(10)15/h2,6-7,9-10H,3-4H2,1H3
InChIKeyATEYIKOHMSZJOB-UHFFFAOYSA-N
XLogP0.44
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-8-yl)acetate with MolForge

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Related Compounds

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CID 13223
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Himic anhydride
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CID 175380
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Methylnadic anhydride
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3a,4,7,7a-Tetrahydro-4,7-methano-2-benzofuran-1(3H)-one
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3a,4,7,7a-Tetrahydro-5-methyl-4,7-methanoisobenzofuran-1,3-dione
CID 520186
(2R,3aS,7aR)-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-oxolane]-2'-one
CID 23425006
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CID 162953247

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-8-yl)acetate?
The IUPAC name of methyl 2-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-8-yl)acetate (CID 58599577) is methyl 2-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-8-yl)acetate.
What is the SMILES notation for methyl 2-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-8-yl)acetate?
The canonical SMILES for methyl 2-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-8-yl)acetate is COC(=O)CC1=CC2CC1C1C(=O)OC(=O)C21.
What is the InChIKey of methyl 2-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-8-yl)acetate?
The InChIKey is ATEYIKOHMSZJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c1-16-8(13)4-5-2-6-3-7(5)10-9(6)11(14)17-12(10)15/h2,6-7,9-10H,3-4H2,1H3.
What are the key properties of methyl 2-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-8-yl)acetate?
methyl 2-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-8-yl)acetate has a molecular weight of 236.22 g/mol, XLogP of 0.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-8-yl)acetate is sourced from PubChem (CID 58599577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).