3-methoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid

C11H12O5 — CID 73035373

IUPAC3-methoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
SMILESCOC(=O)C1=C(C(=O)O)C2(C)C=CC1(C)O2
InChIInChI=1S/C11H12O5/c1-10-4-5-11(2,16-10)7(9(14)15-3)6(10)8(12)13/h4-5H,1-3H3,(H,12,13)
InChIKeyUCKCUURLVPHPCF-UHFFFAOYSA-N
MW224.21 g/mol
LogP0.66
Rot. Bonds2

About 3-methoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid

3-methoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid (PubChem CID 73035373) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is 3-methoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid.

Molecular Properties

Compound Name3-methoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
PubChem CID73035373
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name3-methoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
SMILESCOC(=O)C1=C(C(=O)O)C2(C)C=CC1(C)O2
InChIInChI=1S/C11H12O5/c1-10-4-5-11(2,16-10)7(9(14)15-3)6(10)8(12)13/h4-5H,1-3H3,(H,12,13)
InChIKeyUCKCUURLVPHPCF-UHFFFAOYSA-N
XLogP0.66
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
CID 139783356
dimethyl 1-(hydroxymethyl)-4-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 177473022
methyl (1S,4R)-1,4-dimethyl-3-[[(1S)-1-phenylethyl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 102075383
acetyl acetate;dimethyl 4-acetyloxy-3,6-dimethylbenzene-1,2-dicarboxylate;dimethyl (1S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate;dimethyl 4-hydroxy-3,6-dimethylbenzene-1,2-dicarboxylate;sulfuric acid
CID 162168634
dimethyl 1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 15566984
dimethyl (1R,2R,3S,6S,7R,8R)-1,3,6-trimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-4,5-dicarboxylate
CID 124524681
methyl 3-bromo-1,4,7-trimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 71215345
dimethyl (1S,4R)-8,8-dimethoxy-1-methyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
CID 11681124
dimethyl (1S,4R)-1-benzoyl-4-methyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 10758780
methyl 5-[(1-hydroxy-5,6,6-trimethoxycyclohexa-2,4-dien-1-yl)methyl]-2,3,3-trimethyl-2H-furan-4-carboxylate
CID 135031205
dimethyl 1,4-dimethyl-5,6-diphenylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 13237280
dimethyl tetracyclo[4.2.2.22,5.01,6]dodeca-3,7,9,11-tetraene-3,4-dicarboxylate
CID 596148

Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid?
The IUPAC name of 3-methoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid (CID 73035373) is 3-methoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid.
What is the SMILES notation for 3-methoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid?
The canonical SMILES for 3-methoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid is COC(=O)C1=C(C(=O)O)C2(C)C=CC1(C)O2.
What is the InChIKey of 3-methoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid?
The InChIKey is UCKCUURLVPHPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5/c1-10-4-5-11(2,16-10)7(9(14)15-3)6(10)8(12)13/h4-5H,1-3H3,(H,12,13).
What are the key properties of 3-methoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid?
3-methoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid has a molecular weight of 224.21 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid is sourced from PubChem (CID 73035373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).