dimethyl 3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1,2-dicarboxylate

C12H12O7 — CID 102311068

IUPACdimethyl 3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1,2-dicarboxylate
SMILESCOC(=O)c1c(C)cc(=O)c(O)c(O)c1C(=O)OC
InChIInChI=1S/C12H12O7/c1-5-4-6(13)9(14)10(15)8(12(17)19-3)7(5)11(16)18-2/h4H,1-3H3,(H2,13,14,15)
InChIKeyINSURUUJSPUODE-UHFFFAOYSA-N
MW268.22 g/mol
LogP0.34
Rot. Bonds2

About dimethyl 3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1,2-dicarboxylate

dimethyl 3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1,2-dicarboxylate (PubChem CID 102311068) has the molecular formula C12H12O7 and a molecular weight of 268.22 g/mol. Its IUPAC name is dimethyl 3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1,2-dicarboxylate
PubChem CID102311068
Molecular FormulaC12H12O7
Molecular Weight268.22 g/mol
Exact Mass268.06
IUPAC Namedimethyl 3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1,2-dicarboxylate
SMILESCOC(=O)c1c(C)cc(=O)c(O)c(O)c1C(=O)OC
InChIInChI=1S/C12H12O7/c1-5-4-6(13)9(14)10(15)8(12(17)19-3)7(5)11(16)18-2/h4H,1-3H3,(H2,13,14,15)
InChIKeyINSURUUJSPUODE-UHFFFAOYSA-N
XLogP0.34
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1,2-dicarboxylate?
The IUPAC name of dimethyl 3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1,2-dicarboxylate (CID 102311068) is dimethyl 3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1,2-dicarboxylate is COC(=O)c1c(C)cc(=O)c(O)c(O)c1C(=O)OC.
What is the InChIKey of dimethyl 3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1,2-dicarboxylate?
The InChIKey is INSURUUJSPUODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O7/c1-5-4-6(13)9(14)10(15)8(12(17)19-3)7(5)11(16)18-2/h4H,1-3H3,(H2,13,14,15).
What are the key properties of dimethyl 3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1,2-dicarboxylate?
dimethyl 3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1,2-dicarboxylate has a molecular weight of 268.22 g/mol, XLogP of 0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1,2-dicarboxylate is sourced from PubChem (CID 102311068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).