dimethyl 5,8-dioxo-1,4-dihydroisochromene-3,3-dicarboxylate

C13H12O7 — CID 57279696

IUPACdimethyl 5,8-dioxo-1,4-dihydroisochromene-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(CO1)C(=O)C=CC2=O
InChIInChI=1S/C13H12O7/c1-18-11(16)13(12(17)19-2)5-7-8(6-20-13)10(15)4-3-9(7)14/h3-4H,5-6H2,1-2H3
InChIKeyICSUPGQBYJSQMI-UHFFFAOYSA-N
MW280.23 g/mol
LogP-0.50
Rot. Bonds2

About dimethyl 5,8-dioxo-1,4-dihydroisochromene-3,3-dicarboxylate

dimethyl 5,8-dioxo-1,4-dihydroisochromene-3,3-dicarboxylate (PubChem CID 57279696) has the molecular formula C13H12O7 and a molecular weight of 280.23 g/mol. Its IUPAC name is dimethyl 5,8-dioxo-1,4-dihydroisochromene-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5,8-dioxo-1,4-dihydroisochromene-3,3-dicarboxylate
PubChem CID57279696
Molecular FormulaC13H12O7
Molecular Weight280.23 g/mol
Exact Mass280.06
IUPAC Namedimethyl 5,8-dioxo-1,4-dihydroisochromene-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(CO1)C(=O)C=CC2=O
InChIInChI=1S/C13H12O7/c1-18-11(16)13(12(17)19-2)5-7-8(6-20-13)10(15)4-3-9(7)14/h3-4H,5-6H2,1-2H3
InChIKeyICSUPGQBYJSQMI-UHFFFAOYSA-N
XLogP-0.50
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.23
LogP ≤ 5-0.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

1-propyl-3methoxycarbonyl-3,4,5,8-tetrahydro-5,8-dioxo-1H-benzo-[2,3-c]-pyran
CID 18932666
methyl 5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylate
CID 23356087
1-methyl-5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylic acid
CID 67721041
methyl 1-methoxy-5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylate
CID 67724622
Methyl 1-methoxy-5-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 141037498
5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylic acid
CID 174305417
methyl (1R,5R)-1,5-diacetyloxy-4-oxocyclohex-2-ene-1-carboxylate
CID 10588085
Ethyl 1-acetyloxy-4-oxocyclohex-2-ene-1-carboxylate
CID 102370777

Frequently Asked Questions

What is the IUPAC name of dimethyl 5,8-dioxo-1,4-dihydroisochromene-3,3-dicarboxylate?
The IUPAC name of dimethyl 5,8-dioxo-1,4-dihydroisochromene-3,3-dicarboxylate (CID 57279696) is dimethyl 5,8-dioxo-1,4-dihydroisochromene-3,3-dicarboxylate.
What is the SMILES notation for dimethyl 5,8-dioxo-1,4-dihydroisochromene-3,3-dicarboxylate?
The canonical SMILES for dimethyl 5,8-dioxo-1,4-dihydroisochromene-3,3-dicarboxylate is COC(=O)C1(C(=O)OC)CC2=C(CO1)C(=O)C=CC2=O.
What is the InChIKey of dimethyl 5,8-dioxo-1,4-dihydroisochromene-3,3-dicarboxylate?
The InChIKey is ICSUPGQBYJSQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O7/c1-18-11(16)13(12(17)19-2)5-7-8(6-20-13)10(15)4-3-9(7)14/h3-4H,5-6H2,1-2H3.
What are the key properties of dimethyl 5,8-dioxo-1,4-dihydroisochromene-3,3-dicarboxylate?
dimethyl 5,8-dioxo-1,4-dihydroisochromene-3,3-dicarboxylate has a molecular weight of 280.23 g/mol, XLogP of -0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5,8-dioxo-1,4-dihydroisochromene-3,3-dicarboxylate is sourced from PubChem (CID 57279696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).