dimethyl 3,4-dihydroxy-7-(methoxymethyl)-5-oxocyclohepta-1,3,6-triene-1,2-dicarboxylate

C13H14O8 — CID 102311071

IUPACdimethyl 3,4-dihydroxy-7-(methoxymethyl)-5-oxocyclohepta-1,3,6-triene-1,2-dicarboxylate
SMILESCOCc1cc(=O)c(O)c(O)c(C(=O)OC)c1C(=O)OC
InChIInChI=1S/C13H14O8/c1-19-5-6-4-7(14)10(15)11(16)9(13(18)21-3)8(6)12(17)20-2/h4H,5H2,1-3H3,(H2,14,15,16)
InChIKeyURKJMWXASJTBNO-UHFFFAOYSA-N
MW298.25 g/mol
LogP0.18
Rot. Bonds4

About dimethyl 3,4-dihydroxy-7-(methoxymethyl)-5-oxocyclohepta-1,3,6-triene-1,2-dicarboxylate

dimethyl 3,4-dihydroxy-7-(methoxymethyl)-5-oxocyclohepta-1,3,6-triene-1,2-dicarboxylate (PubChem CID 102311071) has the molecular formula C13H14O8 and a molecular weight of 298.25 g/mol. Its IUPAC name is dimethyl 3,4-dihydroxy-7-(methoxymethyl)-5-oxocyclohepta-1,3,6-triene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3,4-dihydroxy-7-(methoxymethyl)-5-oxocyclohepta-1,3,6-triene-1,2-dicarboxylate
PubChem CID102311071
Molecular FormulaC13H14O8
Molecular Weight298.25 g/mol
Exact Mass298.07
IUPAC Namedimethyl 3,4-dihydroxy-7-(methoxymethyl)-5-oxocyclohepta-1,3,6-triene-1,2-dicarboxylate
SMILESCOCc1cc(=O)c(O)c(O)c(C(=O)OC)c1C(=O)OC
InChIInChI=1S/C13H14O8/c1-19-5-6-4-7(14)10(15)11(16)9(13(18)21-3)8(6)12(17)20-2/h4H,5H2,1-3H3,(H2,14,15,16)
InChIKeyURKJMWXASJTBNO-UHFFFAOYSA-N
XLogP0.18
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3,4-dihydroxy-7-(methoxymethyl)-5-oxocyclohepta-1,3,6-triene-1,2-dicarboxylate?
The IUPAC name of dimethyl 3,4-dihydroxy-7-(methoxymethyl)-5-oxocyclohepta-1,3,6-triene-1,2-dicarboxylate (CID 102311071) is dimethyl 3,4-dihydroxy-7-(methoxymethyl)-5-oxocyclohepta-1,3,6-triene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3,4-dihydroxy-7-(methoxymethyl)-5-oxocyclohepta-1,3,6-triene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3,4-dihydroxy-7-(methoxymethyl)-5-oxocyclohepta-1,3,6-triene-1,2-dicarboxylate is COCc1cc(=O)c(O)c(O)c(C(=O)OC)c1C(=O)OC.
What is the InChIKey of dimethyl 3,4-dihydroxy-7-(methoxymethyl)-5-oxocyclohepta-1,3,6-triene-1,2-dicarboxylate?
The InChIKey is URKJMWXASJTBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O8/c1-19-5-6-4-7(14)10(15)11(16)9(13(18)21-3)8(6)12(17)20-2/h4H,5H2,1-3H3,(H2,14,15,16).
What are the key properties of dimethyl 3,4-dihydroxy-7-(methoxymethyl)-5-oxocyclohepta-1,3,6-triene-1,2-dicarboxylate?
dimethyl 3,4-dihydroxy-7-(methoxymethyl)-5-oxocyclohepta-1,3,6-triene-1,2-dicarboxylate has a molecular weight of 298.25 g/mol, XLogP of 0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,4-dihydroxy-7-(methoxymethyl)-5-oxocyclohepta-1,3,6-triene-1,2-dicarboxylate is sourced from PubChem (CID 102311071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).